THERMO 300.000 1000.000 5000.000 H 120186H 1 G 0300.00 5000.00 1000.00 1 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.02547162E+06-0.04601176E+01 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.02547162E+06-0.04601176E+01 4 H2 121286H 2 G 0300.00 5000.00 1000.00 1 0.02991423E+02 0.07000644E-02-0.05633828E-06-0.09231578E-10 0.15827519E-14 2 -0.08350340E+04-0.13551101E+01 0.03298124E+02 0.08249441E-02-0.08143015E-05 3 -0.09475434E-09 0.04134872E-11-0.10125209E+04-0.03294094E+02 4 C 121086C 1 G 0300.00 5000.00 1000.00 1 0.02602087E+02-0.01787081E-02 0.09087041E-06-0.11499333E-10 0.03310844E-14 2 0.08542154E+06 0.04195177E+02 0.02498584E+02 0.08085776E-03-0.02697697E-05 3 0.03040729E-08-0.11066518E-12 0.08545878E+06 0.04753459E+02 4 CH 121286C 1H 1 G 0300.00 5000.00 1000.00 1 0.02196223E+02 0.02340381E-01-0.07058201E-05 0.09007582E-09-0.03855040E-13 2 0.07086723E+06 0.09178373E+02 0.03200202E+02 0.02072875E-01-0.05134431E-04 3 0.05733890E-07-0.01955533E-10 0.07045259E+06 0.03331587E+02 4 CH2 S CBS-Q07/01 C 1H 2 0 0G 300.000 5000.000 1372.000 01 2.79232763E+00 3.12879946E-03-8.10943554E-07 9.55956748E-11-4.28699143E-15 2 5.08085969E+04 6.11117139E+00 3.48387427E+00 1.61295806E-03 4.40656026E-07 3 -3.71085699E-10 6.27313395E-14 5.05572637E+04 2.35954773E+00 4 HCH T CBS-Q07/01 C 1H 2 0 0G 300.000 5000.000 1382.000 01 3.25869236E+00 2.49499064E-03-5.70836566E-07 5.91651758E-11-2.31000113E-15 2 4.65744898E+04 4.03197855E+00 3.59469972E+00 1.78115744E-03 5.21551191E-10 3 -1.48164652E-10 2.68869108E-14 4.64487455E+04 2.19889559E+00 4 CH3 CBS-Q 07/01 C 1H 3 0 0G 300.000 5000.000 1386.000 01 3.46947739E+00 5.21842012E-03-1.72646278E-06 2.61738815E-10-1.49240543E-14 2 1.64229493E+04 1.84684024E+00 3.55914549E+00 3.49952973E-03 1.17187962E-06 3 -1.42508703E-09 3.14643798E-13 1.65964478E+04 1.98970860E+00 4 CH4 121286C 1H 4 G 0300.00 5000.00 1000.00 1 0.01683478E+02 0.10237236E-01-0.03875128E-04 0.06785585E-08-0.04503423E-12 2 -0.10080787E+05 0.09623395E+02 0.07787415E+01 0.01747668E+00-0.02783409E-03 3 0.03049708E-06-0.12239307E-10-0.09825229E+05 0.13722195E+02 4 O 120186O 1 G 0300.00 5000.00 1000.00 1 0.02542059E+02-0.02755061E-03-0.03102803E-07 0.04551067E-10-0.04368051E-14 2 0.02923080E+06 0.04920308E+02 0.02946428E+02-0.16381665E-02 0.02421031E-04 3 -0.16028431E-08 0.03890696E-11 0.02914764E+06 0.02963995E+02 4 OH 121286O 1H 1 G 0300.00 5000.00 1000.00 1 0.02882730E+02 0.10139743E-02-0.02276877E-05 0.02174683E-09-0.05126305E-14 2 0.03886888E+05 0.05595712E+02 0.03637266E+02 0.01850910E-02-0.16761646E-05 3 0.02387202E-07-0.08431442E-11 0.03606781E+05 0.13588605E+01 4 H2O 20387H 2O 1 G 0300.00 5000.00 1000.00 1 0.02672145E+02 0.03056293E-01-0.08730260E-05 0.12009964E-09-0.06391618E-13 2 -0.02989921E+06 0.06862817E+02 0.03386842E+02 0.03474982E-01-0.06354696E-04 3 0.06968581E-07-0.02506588E-10-0.03020811E+06 0.02590232E+02 4 C2 121286C 2 G 0300.00 5000.00 1000.00 1 0.04135978E+02 0.06531618E-03 0.01837099E-05-0.05295085E-09 0.04712137E-13 2 0.09967272E+06 0.07472923E+01 0.06996045E+02-0.07400601E-01 0.03234703E-04 3 0.04802535E-07-0.03295917E-10 0.09897487E+06-0.13862268E+02 4 C2H CBS-Q 07/01 C 2H 1 0 0G 300.000 5000.000 1362.000 01 4.87546591E+00 1.87817703E-03-6.65087711E-07 1.05679886E-10-6.23111401E-15 2 6.66701982E+04-3.57673329E+00 3.57392684E+00 3.98932531E-03-1.53589797E-06 3 -3.49186950E-12 8.59956023E-14 6.72256143E+04 3.76100878E+00 4 C2H2 HR11/99BLYP00C 2H 2 0 0G 300.000 5000.000 1405.000 01 5.25518328E+00 4.11268316E-03-1.34210636E-06 2.01446821E-10-1.14017238E-14 2 2.53768442E+04-6.95830426E+00 3.04452750E+00 1.18029962E-02-1.15997931E-05 3 6.20586714E-09-1.29415556E-12 2.59307684E+04 4.08219936E+00 4 C2H3 CBS-Q 07/01 C 2H 3 0 0G 300.000 5000.000 1400.000 01 5.34282292E+00 6.27909808E-03-2.11638343E-06 3.25195045E-10-1.87266557E-14 2 3.36590626E+04-5.16339954E+00 1.29569804E+00 1.65380910E-02-1.24737890E-05 3 5.22346806E-09-9.18306152E-13 3.50081275E+04 1.63262304E+01 4 C2H4 121286C 2H 4 G 0300.00 5000.00 1000.00 1 0.03528418E+02 0.11485185E-01-0.04418385E-04 0.07844600E-08-0.05266848E-12 2 0.04428288E+05 0.02230389E+02-0.08614880E+01 0.02796162E+00-0.03388677E-03 3 0.02785152E-06-0.09737879E-10 0.05573046E+05 0.02421148E+03 4 CO 121286C 1O 1 G 0300.00 5000.00 1000.00 1 0.03025078E+02 0.14426885E-02-0.05630827E-05 0.10185813E-09-0.06910951E-13 2 -0.14268350E+05 0.06108217E+02 0.03262451E+02 0.15119409E-02-0.03881755E-04 3 0.05581944E-07-0.02474951E-10-0.14310539E+05 0.04848897E+02 4 C2H5 CBS-Q 07/01 C 2H 5 0 0G 300.000 5000.000 1382.000 11 5.70305133E+00 1.05677653E-02-3.57952982E-06 5.51951469E-10-3.18658705E-14 2 1.17890089E+04-7.24816540E+00 1.76404333E+00 1.64671383E-02-5.29917453E-06 3 -3.60265900E-10 3.73397947E-13 1.35353399E+04 1.51582163E+01 4 HCO 121286H 1C 1O 1 G 0300.00 5000.00 1000.00 1 0.03557271E+02 0.03345572E-01-0.13350060E-05 0.02470572E-08-0.01713850E-12 2 0.03916324E+05 0.05552299E+02 0.02898329E+02 0.06199146E-01-0.09623084E-04 3 0.10898249E-07-0.04574885E-10 0.04159922E+05 0.08983614E+02 4 C2H6 121686C 2H 6 G 0300.00 4000.00 1000.00 1 0.04825938E+02 0.13840429E-01-0.04557258E-04 0.06724967E-08-0.03598161E-12 2 -0.12717793E+05-0.05239506E+02 0.14625388E+01 0.15494667E-01 0.05780507E-04 3 -0.12578319E-07 0.04586267E-10-0.11239176E+05 0.14432295E+02 4 CH2O 121286C 1H 2O 1 G 0300.00 5000.00 1000.00 1 0.02995606E+02 0.06681321E-01-0.02628954E-04 0.04737153E-08-0.03212517E-12 2 -0.15320369E+05 0.06912572E+02 0.16527311E+01 0.12631439E-01-0.01888168E-03 3 0.02050031E-06-0.08413237E-10-0.14865404E+05 0.13784820E+02 4 CH3O 121686C 1H 3O 1 G 0300.00 3000.00 1000.00 1 0.03770799E+02 0.07871497E-01-0.02656384E-04 0.03944431E-08-0.02112616E-12 2 0.12783252E+03 0.02929575E+02 0.02106204E+02 0.07216595E-01 0.05338472E-04 3 -0.07377636E-07 0.02075610E-10 0.09786011E+04 0.13152177E+02 4 CH2OH 120186H 3C 1O 1 G 0250.00 4000.00 1000.00 1 0.06327520E+02 0.03608270E-01-0.03201547E-05-0.01938750E-08 0.03509704E-12 2 -0.04474509E+05-0.08329365E+02 0.02862628E+02 0.10015273E-01-0.05285435E-05 3 -0.05138539E-07 0.02246041E-10-0.03349678E+05 0.10397938E+02 4 CH3OH 121686C 1H 4O 1 G 0300.00 5000.00 1000.00 1 0.04029061E+02 0.09376593E-01-0.03050254E-04 0.04358793E-08-0.02224723E-12 2 -0.02615791E+06 0.02378195E+02 0.02660115E+02 0.07341508E-01 0.07170050E-04 3 -0.08793194E-07 0.02390570E-10-0.02535348E+06 0.11232631E+02 4 O2 121386O 2 G 0300.00 5000.00 1000.00 1 0.03697578E+02 0.06135197E-02-0.12588420E-06 0.01775281E-09-0.11364354E-14 2 -0.12339301E+04 0.03189165E+02 0.03212936E+02 0.11274864E-02-0.05756150E-05 3 0.13138773E-08-0.08768554E-11-0.10052490E+04 0.06034737E+02 4 HO2 20387H 1O 2 G 0300.00 5000.00 1000.00 1 0.04072191E+02 0.02131296E-01-0.05308145E-05 0.06112269E-09-0.02841164E-13 2 -0.15797270E+03 0.03476029E+02 0.02979963E+02 0.04996697E-01-0.03790997E-04 3 0.02354192E-07-0.08089024E-11 0.01762273E+04 0.09222724E+02 4 H2O2 120186H 2O 2 G 0300.00 5000.00 1000.00 1 0.04573167E+02 0.04336136E-01-0.14746888E-05 0.02348903E-08-0.14316536E-13 2 -0.01800696E+06 0.05011369E+01 0.03388753E+02 0.06569226E-01-0.14850125E-06 3 -0.04625805E-07 0.02471514E-10-0.01766314E+06 0.06785363E+02 4 C3H2 CBS-Q 07/01 C 3H 2 0 0G 300.000 5000.000 1419.000 01 7.89140789E+00 3.94252502E-03-1.18503215E-06 1.67256114E-10-9.03682739E-15 2 6.25374111E+04-1.47691573E+01 4.52824028E+00 1.59303426E-02-1.68434932E-05 3 9.00463321E-09-1.82650157E-12 6.32876207E+04 1.81900038E+00 4 H2CCCH CBS-Q 07/01 C 3H 3 0 0G 300.000 5000.000 1399.000 01 7.94177928E+00 6.56431205E-03-2.20216433E-06 3.37244600E-10-1.93731594E-14 2 3.81804347E+04-1.71608754E+01 3.12233555E+00 2.05585341E-02-1.84097932E-05 3 8.95184857E-09-1.74881526E-12 3.96247015E+04 7.82530195E+00 4 C3H4CY CBS-Q 07/01 C 3H 4 0 0G 300.000 5000.000 1401.000 01 7.28473872E+00 9.73465735E-03-3.31215266E-06 5.12385485E-10-2.96526304E-14 2 3.09394431E+04-1.73773539E+01-1.22939571E+00 3.09278146E-02-2.38345578E-05 3 9.66674389E-09-1.60512013E-12 3.37639000E+04 2.78824025E+01 4 C3H4 CBS-Q 07/01 C 3H 4 0 0G 300.000 5000.000 1396.000 01 7.36527254E+00 9.62565331E-03-3.26467671E-06 5.03874644E-10-2.91102768E-14 2 1.85982067E+04-1.74288340E+01 6.95812634E-01 2.57913420E-02-1.87039189E-05 3 7.40198202E-09-1.23404173E-12 2.08859781E+04 1.82324932E+01 4 C3H4P CBS-Q 07/01 C 3H 4 0 0G 300.000 5000.000 1392.000 01 7.11491397E+00 9.82645736E-03-3.33077307E-06 5.13817417E-10-2.96726667E-14 2 1.86178445E+04-1.53858170E+01 1.60534058E+00 2.23376550E-02-1.45105551E-05 3 5.23665582E-09-8.23908998E-13 2.06145602E+04 1.44102633E+01 4 AR 120186AR 1 G 0300.00 5000.00 1000.00 1 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.07453750E+04 0.04366000E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366000E+02 4 C2O 121286C 2O 1 G 0300.00 5000.00 1000.00 1 0.04849809E+02 0.02947585E-01-0.10907286E-05 0.01792562E-08-0.11157585E-13 2 0.03282055E+06-0.06453225E+01 0.03368850E+02 0.08241803E-01-0.08765145E-04 3 0.05569262E-07-0.15400086E-11 0.03317081E+06 0.06713314E+02 4 C3H5 CBS-Q 07/01 C 3H 5 0 0G 300.000 5000.000 1390.000 11 9.04856114E+00 1.06532448E-02-3.69357186E-06 5.78617868E-10-3.37791797E-14 2 1.62212028E+04-2.58282708E+01-1.27471359E-01 3.36805955E-02-2.68238174E-05 3 1.15369146E-08-2.06215538E-12 1.93148012E+04 2.29992251E+01 4 HCCO 32387H 1C 2O 1 G 0300.00 4000.00 1000.00 1 0.06758073E+02 0.02000400E-01-0.02027607E-05-0.10411318E-09 0.01965164E-12 2 0.01901513E+06-0.09071262E+02 0.05047965E+02 0.04453478E-01 0.02268282E-05 3 -0.14820945E-08 0.02250741E-11 0.01965891E+06 0.04818439E+01 4 C3H6 CBS-Q 07/01 C 3H 6 0 0G 300.000 5000.000 1387.000 11 7.73785904E+00 1.39596866E-02-4.75545933E-06 7.36165084E-10-4.26202339E-14 2 -1.40361334E+03-1.85888337E+01 5.04378184E-01 2.77642167E-02-1.37928312E-05 3 2.93222496E-09-1.47257700E-13 1.46448440E+03 2.14342779E+01 4 CH2CO 121686C 2H 2O 1 G 0300.00 5000.00 1000.00 1 0.06038817E+02 0.05804840E-01-0.01920953E-04 0.02794484E-08-0.14588676E-13 2 -0.08583402E+05-0.07657581E+02 0.02974970E+02 0.12118712E-01-0.02345045E-04 3 -0.06466685E-07 0.03905649E-10-0.07632636E+05 0.08673553E+02 4 HCCOH 32387H 2C 2O 1 G 0300.00 4000.00 1000.00 1 0.07328324E+02 0.03336416E-01-0.03024705E-05-0.01781106E-08 0.03245168E-12 2 0.07598258E+05-0.14012140E+02 0.03899465E+02 0.09701075E-01-0.03119309E-05 3 -0.05537732E-07 0.02465732E-10 0.08701190E+05 0.04491874E+02 4 NC3H7 CBS-Q 07/01 C 3H 7 0 0G 300.000 5000.000 1390.000 21 8.80951978E+00 1.51161465E-02-5.14139767E-06 7.95020689E-10-4.59900230E-14 2 7.82936671E+03-2.22645858E+01 6.05513266E-01 3.22797456E-02-1.86211373E-05 3 5.57081808E-09-6.98356379E-13 1.09391745E+04 2.26064918E+01 4 IC3H7 CBS-Q 07/01 C 3H 7 0 0G 300.000 5000.000 1377.000 21 8.06493084E+00 1.57892582E-02-5.38395757E-06 8.34070361E-10-4.83151968E-14 2 6.51731879E+03-1.86712366E+01 1.17930426E+00 2.59038017E-02-7.66503542E-06 3 -1.44983669E-09 8.54637379E-13 9.55364184E+03 2.05067707E+01 4 CH2CHO 120186O 1H 3C 2 G 0300.00 5000.00 1000.00 1 0.05975670E+02 0.08130591E-01-0.02743624E-04 0.04070304E-08-0.02176017E-12 2 0.04903218E+04-0.05045251E+02 0.03409062E+02 0.10738574E-01 0.01891492E-04 3 -0.07158583E-07 0.02867385E-10 0.15214766E+04 0.09558290E+02 4 CH3CO 120186C 2H 3O 1 G 0300.00 5000.00 1000.00 1 0.05612279E+02 0.08449886E-01-0.02854147E-04 0.04238376E-08-0.02268403E-12 2 -0.05187863E+05-0.03274949E+02 0.03125278E+02 0.09778220E-01 0.04521448E-04 3 -0.09009462E-07 0.03193717E-10-0.04108507E+05 0.11228854E+02 4 C3H8 120186C 3H 8 G 0300.00 5000.00 1000.00 1 0.07525217E+02 0.01889034E+00-0.06283924E-04 0.09179373E-08-0.04812410E-12 2 -0.16464548E+05-0.01784390E+03 0.08969208E+01 0.02668986E+00 0.05431425E-04 3 -0.02126000E-06 0.09243330E-10-0.13954918E+05 0.01935533E+03 4 CH3CHO 120186C 2O 1H 4 G 0300.00 5000.00 1000.00 1 0.05868650E+02 0.10794241E-01-0.03645530E-04 0.05412912E-08-0.02896844E-12 2 -0.02264568E+06-0.06012946E+02 0.02505695E+02 0.13369907E-01 0.04671953E-04 3 -0.11281401E-07 0.04263566E-10-0.02124588E+06 0.13350887E+02 4 CO2 121286C 1O 2 G 0300.00 5000.00 1000.00 1 0.04453623E+02 0.03140168E-01-0.12784105E-05 0.02393996E-08-0.16690333E-13 2 -0.04896696E+06-0.09553959E+01 0.02275724E+02 0.09922072E-01-0.10409113E-04 3 0.06866686E-07-0.02117280E-10-0.04837314E+06 0.10188488E+02 4 CH3OCH2 3/ 7/ 1 THERMC 2H 5O 1 0G 300.000 5000.000 1363.000 21 7.91375906E+00 1.09888829E-02-3.77054821E-06 5.87065615E-10-3.41411130E-14 2 -1.15664834E+03-1.64433810E+01 2.29898410E+00 1.93187636E-02-5.99096919E-06 3 -8.95193519E-10 5.85763310E-13 1.32864134E+03 1.55060524E+01 4 CH3OCH3 103190C 2H 6O 1 G 0300.00 4000.00 1500.00 1 0.12280999E+02 0.06711031E-01-0.04726871E-05-0.03636408E-08 0.06084545E-12 2 -0.02839742E+06-0.04434692E+03 0.12452464E+01 0.02381198E+00-0.08266949E-04 3 0.03068452E-08 0.01909247E-11-0.02335996E+06 0.01855817E+03 4 C4H 121686C 4H 1 G 0300.00 5000.00 1000.00 1 0.06242882E+02 0.06193682E-01-0.02085931E-04 0.03082203E-08-0.16364826E-13 2 0.07568019E+06-0.07210806E+02 0.05023247E+02 0.07092375E-01-0.06073762E-07 3 -0.02275752E-07 0.08086994E-11 0.07623812E+06-0.06942594E+00 4 C4H2 121686C 4H 2 G 0300.00 5000.00 1000.00 1 0.09031407E+02 0.06047252E-01-0.01948788E-04 0.02754863E-08-0.13856080E-13 2 0.05294735E+06-0.02385067E+03 0.04005191E+02 0.01981000E+00-0.09865877E-04 3 -0.06635158E-07 0.06077413E-10 0.05424065E+06 0.01845736E+02 4 HCCHCCH 82489C 4H 3 G 0300.00 4000.00 1000.00 1 0.10752738E+02 0.05381153E-01-0.05549637E-05-0.03052266E-08 0.05761740E-12 2 0.06121419E+06-0.02973025E+03 0.04153881E+02 0.01726287E+00-0.02389374E-05 3 -0.10187000E-07 0.04340504E-10 0.06338070E+06 0.06036506E+02 4 H2CCCCH 82489C 4H 3 G 0300.00 4000.00 1000.00 1 0.11314095E+02 0.05014414E-01-0.05350444E-05-0.02825309E-08 0.05403279E-12 2 0.05181211E+06-0.03062434E+03 0.06545799E+02 0.12424768E-01 0.05603226E-05 3 -0.05631141E-07 0.16652183E-11 0.05352502E+06-0.04264082E+02 4 C4H4 82489C 4H 4 G 0300.00 4000.00 1000.00 1 0.10697773E+02 0.06982014E-01-0.06567747E-05-0.03884517E-08 0.07200946E-12 2 0.03034803E+06-0.03128430E+03 0.03233893E+02 0.01865634E+00 0.12703205E-05 3 -0.09410096E-07 0.02956110E-10 0.03301097E+06 0.09922676E+02 4 CH2CHCHCH 82489C 4H 5 G 0300.00 4000.00 1000.00 1 0.12865971E+02 0.07943369E-01-0.08626466E-05-0.04655635E-08 0.08951131E-12 2 0.03783552E+06-0.04182502E+03 0.02995240E+02 0.02288456E+00 0.01975471E-04 3 -0.11482454E-07 0.03197823E-10 0.04142218E+06 0.12894539E+02 4 CH2CHCCH2 82489C 4H 5 G 0300.00 4000.00 1000.00 1 0.11997762E+02 0.07990580E-01-0.08098172E-05-0.04568733E-08 0.08636911E-12 2 0.03228493E+06-0.03528494E+03 0.03879443E+02 0.01997663E+00 0.01872777E-04 3 -0.09306953E-07 0.02386116E-10 0.03526859E+06 0.09842152E+02 4 HCCCO 4/23/ 1 THERMC 3H 1O 1 0G 300.000 5000.000 1469.000 11 6.48297743E+00 5.69269231E-03-1.48396637E-06 8.64721240E-11 6.17771403E-15 2 2.97731333E+04-4.71868850E+00 2.59227873E+00 2.16708737E-02-2.09325002E-05 3 9.79948036E-09-1.79829399E-12 2.99602750E+04 1.30034458E+01 4 C4H6-1 4/30/ 1 THERMC 4H 6 0 0G 300.000 5000.000 1380.000 11 1.02832062E+01 1.48428172E-02-5.17071670E-06 8.12555832E-10-4.75380118E-14 2 1.48555270E+04-3.08099823E+01 1.45075296E+00 3.36258286E-02-2.11837593E-05 3 7.54395592E-09-1.22855613E-12 1.82658557E+04 1.75482371E+01 4 C4H612 Burcat A 8/83C 4H 6 0 0G 300. 3000. 1000. 1 0.1781557E 02 -0.4257502E-02 0.1051185E-04 -0.4473844E-08 0.5848138E-12 2 0.1267342E 05 -0.6982662E 02 0.1023467E 01 0.3495919E-01 -0.2200905E-04 3 0.6942272E-08 -0.7879187E-12 0.1811799E 05 0.1975066E 02 4 C4H613 Burcat A 8/83C 4H 6 0 0G 300. 3000. 1000. 1 0.7130943E 01 0.2064008E-01 -0.9323906E-05 0.2147307E-08 -0.2061361E-12 2 0.9612654E 04 -0.1417222E 02 -0.2530900E 01 0.5387969E-01 -0.5173933E-04 3 0.2510720E-07 -0.4324726E-11 0.1187691E 05 0.3391388E 02 4 HCCCHO 4/23/ 1 THERMC 3H 2O 1 0G 300.000 5000.000 1386.000 11 1.05084632E+01 4.51271125E-03-1.62264234E-06 2.60597498E-10-1.54837072E-14 2 7.93011811E+03-3.10223226E+01 1.65008184E+00 2.57765383E-02-2.08221374E-05 3 7.99682000E-09-1.18853190E-12 1.08863713E+04 1.62464946E+01 4 I-C4H7 Burcat20008/83C 4H 7 0 0G 300. 3000. 1000. 1 0.5521420E 01 0.2683684E-01 -0.1286430E-04 0.3088640E-08 -0.3030856E-12 2 0.1198044E 05 -0.4482447E 01 -0.1080514E 01 0.4638686E-01 -0.3464697E-04 3 0.1401374E-07 -0.2395040E-11 0.1375538E 05 0.2934466E 02 4 CH2CHCO Burcat T05/99C 3H 3O 1 0G 200.000 6000.000 1000. 1 6.95842227E+00 1.07193211E-02-3.85218494E-06 6.22009064E-10-3.72401640E-14 2 5.64826498E+03-1.14745786E+01 3.21169467E+00 1.18422105E-02 1.67462582E-05 3 -3.06947176E-08 1.33048816E-11 7.12815750E+03 1.00881663E+01 4 CHCHCHO Therm/Burcat C 3H 3O 1 0G 300.000 5000.000 1391.000 11 1.01459045E+01 7.25247966E-03-2.54029235E-06 4.00844474E-10-2.35246074E-14 2 1.56775457E+04-2.93423876E+01 1.37270785E+00 2.74589620E-02-1.99574502E-05 3 7.06377610E-09-9.76230205E-13 1.87142644E+04 1.78130056E+01 4 C4H8 120386C 4H 8 G 0300.00 5000.00 1000.00 1 0.02053584E+02 0.03435050E+00-0.15883196E-04 0.03308966E-07-0.02536104E-11 2 -0.02139723E+05 0.15543201E+02 0.11811380E+01 0.03085338E+00 0.05086524E-04 3 -0.02465488E-06 0.11110192E-10-0.01790400E+05 0.02106247E+03 4 CH2CHCHO Burcat T05/99C 3H 4O 1 0G 200.000 6000.000 1000. 1 7.65585747E+00 1.29138634E-02-4.67510310E-06 7.58623343E-10-4.55761782E-14 2 -1.25007135E+04-1.64463335E+01 3.51513293E+00 8.76497333E-03 3.56361100E-05 3 -5.33123832E-08 2.20038319E-11-1.06147449E+04 8.66137871E+00 4 C2H5CO Burcat T 9/92C 3H 5O 1 0G 298.150 5000.000 1000. 1 0.30445698E+01 0.23236429E-01-0.86317936E-05 0.14799550E-08-0.96860829E-13 2 -0.61787211E+04 0.13122302E+02 0.67368294E+01-0.26945299E-02 0.49927017E-04 3 -0.50025808E-07 0.15011503E-10-0.65703366E+04-0.23398732E+01 4 C2H5CHO Burcat T 9/92C 3H 6O 1 0G 273.150 5000.000 1000. 1 0.33137982E+01 0.26619606E-01-0.10475596E-04 0.18815334E-08-0.12761310E-12 2 -0.25459603E+05 0.96608447E+01 0.76044596E+01-0.86403564E-02 0.73930097E-04 3 -0.79687398E-07 0.28004927E-10-0.25489789E+05-0.67643691E+01 4 CH3COCH3 Burcat T 5/92C 3H 6O 1 0G 200.000 6000.000 1000. 1 0.72975991E+01 0.17566207E-01-0.63170456E-05 0.10203086E-08-0.61094016E-13 2 -0.29817680E+05-0.12756981E+02 0.55557943E+01-0.28365428E-02 0.70568945E-04 3 -0.87810488E-07 0.34028266E-10-0.28113337E+05 0.23226600E+01 4 C5H2(L) 20587C 5H 2 G 0300.00 5000.00 1000.00 1 0.11329175E+02 0.07424056E-01-0.02628188E-04 0.04082541E-08-0.02301332E-12 2 0.07878706E+06-0.03617117E+03 0.03062321E+02 0.02709998E+00-0.10091697E-04 3 -0.12727451E-07 0.09167219E-10 0.08114969E+06 0.07071078E+02 4 C5H3 CYCLIC Burc00C 5H 3 0 0G 200.000 6000.000 1000. 1 0.10397501E+02 0.10548283E-01-0.38462526E-05 0.62738447E-09-0.37836482E-13 2 0.79435481E+05-0.30539213E+02-0.30279743E+00 0.31376032E-01 0.30789383E-05 3 -0.35937535E-07 0.19474441E-10 0.82652282E+05 0.26395722E+02 4 C5H3(L) HCCCCCH2Burc00C 5H 3 0 0G 200.000 6000.000 1000. 1 0.10296658E+02 0.10470124E-01-0.37746103E-05 0.61077326E-09-0.36621089E-13 2 0.68439389E+05-0.27338507E+02 0.15946538E+01 0.43378369E-01-0.56253789E-04 3 0.41304029E-07-0.12456939E-10 0.70491079E+05 0.15644812E+02 4 C5H4 CYCLICBurcat00C 5H 4 0 0G 200.000 6000.000 1000. 1 0.10106809E+02 0.13457466E-01-0.48862383E-05 0.79465424E-09-0.47821691E-13 2 0.61714735E+05-0.30155332E+02 0.98338482E+00 0.21429446E-01 0.33390071E-04 3 -0.66941379E-07 0.30563346E-10 0.64905174E+05 0.20682801E+02 4 C5H4(L) CH2CCHCCHBur00H 4C 5 0 0G 200.000 6000.000 1000. 1 0.10270189E+02 0.13073162E-01-0.46889368E-05 0.75613521E-09-0.45229670E-13 2 0.49102428E+05-0.27545396E+02 0.87018870E+00 0.41493544E-01-0.35400870E-04 3 0.13012008E-07-0.60955029E-12 0.51578444E+05 0.20378880E+02 4 C5H5 HR 6/01BLYP00C 5H 5 0 0G 300.000 5000.000 1403.000 01 1.26805871E+01 1.27575785E-02-4.34788920E-06 6.73442111E-10-3.90092992E-14 2 2.55507801E+04-4.67103980E+01-3.35979212E+00 5.80041481E-02-5.41839461E-05 3 2.56964859E-08-4.80036435E-12 3.03384665E+04 3.66689604E+01 4 C5H4H HR 10/00 BLYPC 5H 5 0 0G 300.000 5000.000 1403.000 01 1.23503328E+01 1.31278894E-02-4.49680943E-06 6.98998158E-10-4.05941466E-14 2 4.29602305E+04-4.38813502E+01-3.71635176E+00 5.57854643E-02-4.85524520E-05 3 2.15232840E-08-3.80152957E-12 4.79911937E+04 4.05280169E+01 4 C5H5(L) BURCATC 5H 5 0 0G 300.000 5000.000 1402.000 01 1.38816308E+01 1.14454546E-02-3.83729159E-06 5.88208430E-10-3.38379570E-14 2 4.27127349E+04-4.87035050E+01-8.60045246E-01 5.18320271E-02-4.67951024E-05 3 2.14122502E-08-3.87182913E-12 4.71932361E+04 2.82849534E+01 4 C5H6 HR11/99BLYP00C 5H 6 0 0G 300.000 5000.000 1402.000 01 1.26575005E+01 1.53301203E-02-5.23821364E-06 8.12867095E-10-4.71504821E-14 2 1.03083446E+04-4.75386061E+01-4.78259036E+00 6.09873033E-02-5.17363931E-05 3 2.25173536E-08-3.92621113E-12 1.58382836E+04 4.43226201E+01 4 H2C4O 120189H 2C 4O 1 G 0300.00 4000.00 1000.00 1 0.10268878E+02 0.04896164E-01-0.04885080E-05-0.02708566E-08 0.05107013E-12 2 0.02346902E+06-0.02815985E+03 0.04810971E+02 0.13139988E-01 0.09865073E-05 3 -0.06120720E-07 0.16400028E-11 0.02545803E+06 0.02113424E+02 4 C6H 121686C 6H 1 G 0300.00 5000.00 1000.00 1 0.11587352E+02 0.07295362E-01-0.02466008E-04 0.03407045E-08-0.14981855E-13 2 0.10314481E+06-0.03172578E+03 0.04769848E+02 0.02457279E+00-0.07561252E-04 3 -0.14806908E-07 0.09768053E-10 0.10485231E+06 0.03241530E+02 4 C6H2 121686C 6H 2 G 0300.00 5000.00 1000.00 1 0.12756519E+02 0.08034381E-01-0.02618215E-04 0.03725060E-08-0.01878850E-12 2 0.08075469E+06-0.04041262E+03 0.05751085E+02 0.02636719E+00-0.11667596E-04 3 -0.10714498E-07 0.08790297E-10 0.08262012E+06-0.04335532E+02 4 C6H3 20387C 6H 3 G 0300.00 5000.00 1000.00 1 0.12761181E+02 0.10385573E-01-0.03479192E-04 0.05109733E-08-0.02690965E-12 2 0.07477706E+06-0.03891745E+03 0.05007089E+02 0.02692851E+00-0.05919865E-04 3 -0.15272335E-07 0.09408310E-10 0.07713200E+06 0.02225621E+02 4 BENZYNE HR12/99BLYP00C 6H 4 0 0G 300.000 5000.000 1401.000 01 1.34036542E+01 1.23745723E-02-4.26851601E-06 6.66674870E-10-3.88468525E-14 2 4.56885313E+04-4.95350722E+01-3.20941575E+00 5.67750752E-02-5.04605877E-05 3 2.26617296E-08-4.03875379E-12 5.08631262E+04 3.76446801E+01 4 C6H4 BURCATC 6H 4 0 0G 298.150 5000.000 1000. 1 0.17183117E+02 0.66487658E-02-0.12416263E-05 0.14697448E-09-0.91398013E-14 2 0.55076954E+05-0.64435183E+02 0.19323139E+01 0.39032183E-01-0.69227109E-05 3 -0.27093357E-07 0.15730252E-10 0.59691948E+05 0.16516023E+02 4 C6H5 HR 4/99 BLYP00C 6H 5 0 0G 300.000 5000.000 1401.000 01 1.39113231E+01 1.44510477E-02-4.97643143E-06 7.76350200E-10-4.52009699E-14 2 3.39370888E+04-5.35639096E+01-4.79363838E+00 6.41256261E-02-5.63088346E-05 3 2.50628417E-08-4.43680766E-12 3.97940632E+04 4.47040879E+01 4 C6H5(L) 82489C 6H 5 G 0300.00 4000.00 1000.00 1 0.01721540E+03 0.08621068E-01-0.08221340E-05-0.04752164E-08 0.08844086E-12 2 0.06385819E+06-0.06139128E+03 0.04854268E+02 0.03031659E+00 0.01742892E-05 3 -0.01811010E-06 0.07392511E-10 0.06798733E+06 0.05854934E+02 4 C6H6 HR 4/99 BLYP00C 6H 6 0 0G 300.000 5000.000 1401.000 01 1.40688549E+01 1.67852073E-02-5.76427435E-06 8.97553849E-10-5.21875231E-14 2 2.80078459E+03-5.72574483E+01-5.78791130E+00 6.85443134E-02-5.82499173E-05 3 2.53053989E-08-4.40186254E-12 9.12062641E+03 4.74150511E+01 4 C6H6F 20387C 6H 6 G 0300.00 5000.00 1000.00 1 7.79297070E-01 5.43721260E-02-4.78738140E-05 1.61871640E-08 3.37357440E-13 2 2.39933950E+04 1.73294580E+01 1.34117680E+01 1.47202210E-02-5.08177050E-06 3 7.98863540E-10-4.69508440E-14 2.08467830E+04-4.64510320E+01 4 C6H7 HR 6/99 BLYP C 6H 7 0 0G 300.000 5000.000 1399.000 01 1.52858526E+01 1.83171306E-02-6.29572508E-06 9.80755486E-10-5.70399234E-14 2 1.71448945E+04-6.07839102E+01-5.41516221E+00 7.28843091E-02-6.26113691E-05 3 2.77357479E-08-4.93245096E-12 2.37092544E+04 4.81846774E+01 4 C6H813 121494THERMC 6H 8 G 300.000 5000.000 1396.000 01 1.53625259E+01 2.08675112E-02-7.19203048E-06 1.12251633E-09-6.53733380E-14 2 4.62118283E+03-6.26703913E+01-5.81337476E+00 7.22248431E-02-5.52161741E-05 3 2.16975324E-08-3.46304555E-12 1.17578006E+04 5.03398935E+01 4 C6H814 121494THERMC 6H 8 G 300.000 5000.000 1394.000 01 1.50866863E+01 2.11483961E-02-7.29888357E-06 1.14020521E-09-6.64432988E-14 2 5.02632710E+03-6.19776093E+01-5.34206341E+00 6.96903834E-02-5.16349220E-05 3 1.96729152E-08-3.05521699E-12 1.20241900E+04 4.74226109E+01 4 C5H5CH3 Burcat10/94C 6H 8 0 0G 298.150 5000.000 1000. 1 0.16399698E+02 0.18988824E-01-0.60996114E-05 0.95861755E-09-0.59364731E-13 2 0.48834021E+04-0.65341031E+02-0.35829269E+01 0.78077845E-01-0.73143499E-04 3 0.33645368E-07-0.48086229E-11 0.10447644E+05 0.37418709E+02 4 C5H4O 10/00BURCBLYP C 5H 4O 1 0G 300.000 5000.000 1402.000 01 1.37907739E+01 1.19738147E-02-4.11436106E-06 6.40954643E-10-3.72821366E-14 2 2.74553951E+02-5.06296371E+01-3.01174376E+00 5.82012965E-02-5.36527132E-05 3 2.48757306E-08-4.54630764E-12 5.38127213E+03 3.70844611E+01 4 C5H5O ZHONG/BOZ1998 C 5H 5O 1 0G 300.000 5000.000 1395.000 01 1.49072105E+01 1.36369619E-02-4.70762207E-06 7.36028654E-10-4.29314124E-14 2 1.43724130E+04-5.69296345E+01-4.14628450E+00 6.23584874E-02-5.28374678E-05 3 2.24628793E-08-3.80136191E-12 2.04992627E+04 4.37921058E+01 4 C5H4OH ALZUETA 2000 C 5H 5O 1 0G 300.000 5000.000 1417.000 01 1.54616992E+01 1.21543874E-02-3.97713729E-06 5.99530783E-10-3.40841280E-14 2 1.18008962E+03-5.80092304E+01-3.36507049E+00 6.65211552E-02-6.40907012E-05 3 3.04663074E-08-5.61147666E-12 6.55733089E+03 3.92124189E+01 4 C6H5CH T CBSRAD7/01 C 7H 6 0 0G 300.000 5000.000 1404.000 11 1.75286289E+01 1.59878206E-02-5.49454979E-06 8.56118588E-10-4.98053729E-14 2 4.73041322E+04-7.15174971E+01-5.94812574E+00 8.03020198E-02-7.38766020E-05 3 3.39798674E-08-6.14844599E-12 5.44384047E+04 5.10879361E+01 4 C7H7 Burcat08/90C 7H 7 0 0G 200.000 6000.000 1000. 1 0.14043980E+02 0.23493873E-01-0.85375367E-05 0.13890841E-08-0.83614420E-13 2 0.18564203E+05-0.51665589E+02 0.48111540E+00 0.38512832E-01 0.32861492E-04 3 -0.76972721E-07 0.35423068E-10 0.23307027E+05 0.23548820E+02 4 C7H8 BurcatL 6/87C 7H 8 0 0G 200.000 6000.000 1000. 1 0.12940034E+02 0.26691287E-01-0.96838505E-05 0.15738629E-08-0.94663601E-13 2 -0.69764908E+03-0.46728785E+02 0.16152663E+01 0.21099438E-01 0.85366018E-04 3 -0.13261066E-06 0.55956604E-10 0.40756300E+04 0.20282210E+02 4 C6H5O HR 6/99 BLYP C 6H 5O 1 0G 300.000 5000.000 1402.000 01 1.63197375E+01 1.49421635E-02-5.14462138E-06 8.02578740E-10-4.67303957E-14 2 -1.19712631E+03-6.52157169E+01-4.17772040E+00 6.95185958E-02-6.15479047E-05 3 2.74342242E-08-4.84615473E-12 5.19007431E+03 4.23910339E+01 4 C6H4OH MOPAC C 6H 5O 1 G 300.00 5000.00 1404.000 1 1.45068436E+01 1.59404980E-02-5.37246333E-06 8.26250158E-10-4.76347968E-14 2 9.52783213E+03-5.58395061E+01-3.09604127E+00 6.10439698E-02-4.99110690E-05 3 2.08646723E-08-3.49237193E-12 1.51688735E+04 3.71626206E+01 4 C6H5OH HR 6/99 BLYP C 6H 6O 1 0G 300.000 5000.000 1391.000 11 1.68693795E+01 1.70838426E-02-5.98946836E-06 9.45398420E-10-5.54859198E-14 2 -1.97294434E+04-6.87883562E+01-4.92900267E+00 7.76036830E-02-7.29208148E-05 3 3.51831137E-08-6.74079973E-12-1.29920911E+04 4.50935388E+01 4 A1C2H*2 HR 6/99 BLYP00C 8H 5 0 0G 300.000 5000.000 1403.000 01 1.88370382E+01 1.52445522E-02-5.22469596E-06 8.12518874E-10-4.72045178E-14 2 5.96821996E+04-7.49107592E+01-1.49929738E+00 7.01891496E-02-6.29429910E-05 3 2.85073827E-08-5.11137313E-12 6.59494823E+04 3.15838359E+01 4 C8H6 HR 4/99 BLYP00C 8H 6 0 0G 300.000 5000.000 1401.000 01 1.89972444E+01 1.76337662E-02-6.04295225E-06 9.39560447E-10-5.45720346E-14 2 2.81425030E+04-7.71204609E+01-2.21735533E+00 7.46267333E-02-6.58462781E-05 3 2.97130191E-08-5.34301496E-12 3.47444172E+04 3.41409285E+01 4 C6H5CHCH HR 4/99 BLYP C 8H 7 0 0G 300.000 5000.000 1389.000 11 1.98379960E+01 1.97278283E-02-6.91751721E-06 1.09198104E-09-6.40922808E-14 2 3.91003225E+04-8.25068718E+01-4.32680301E+00 8.65370210E-02-8.07602858E-05 3 3.89465367E-08-7.48186804E-12 4.66230204E+04 4.38812546E+01 4 C8H7*2 HR12/99 BLYP C 8H 7 0 0G 300.000 5000.000 1389.000 11 1.95814967E+01 1.99958954E-02-7.02182509E-06 1.10955400E-09-6.51695896E-14 2 3.84359614E+04-8.15383160E+01-5.39847395E+00 8.83990404E-02-8.17992975E-05 3 3.90545143E-08-7.43931208E-12 4.62590112E+04 4.93149807E+01 4 C8H8 HR 8/99 BLYP C 8H 8 0 0G 300.000 5000.000 1390.000 11 1.96983197E+01 2.24067550E-02-7.84454419E-06 1.23700681E-09-7.25503448E-14 2 7.87376852E+03-8.27771210E+01-6.72066633E+00 9.49734600E-02-8.75848310E-05 3 4.19349386E-08-8.02360263E-12 1.61470711E+04 5.55713186E+01 4 C6H5CO therm/Marinov C 7H 5O 1 0g 300.000 5000.000 1392.000 11 1.75116258e+01 1.62650511e-02-5.65051892e-06 8.86922680e-10-5.18657990e-14 2 4.67641545e+03-6.70531966e+01-1.56729686e+00 5.99817511e-02-4.29153585e-05 3 1.48666854e-08-1.98938453e-12 1.12873830e+04 3.55490009e+01 4 C8H10 EBG92 C 8H 10 G 300.00 5000.00 1390.000 1 2.14713086E+01 2.49558342E-02-8.42478694E-06 1.29835947E-09-7.49993230E-14 2 -7.46898472E+03-9.36428065E+01-6.24730659E+00 8.99995431E-02-6.56895331E-05 3 2.37336850E-08-3.37085410E-12 1.97071484E+03 5.48599202E+01 4 C6H5CHO Burcat 3/86C 7H 6O 1 0G 298.150 5000.000 1000. 1 0.13650737E+02 0.25680419E-01-0.10466729E-04 0.19413430E-08-0.13483792E-12 2 -0.11019744E+05-0.47965796E+02-0.31627334E+01 0.66369245E-01-0.34816353E-04 3 -0.62999377E-08 0.85807101E-11-0.61169349E+04 0.40231735E+02 4 C6H3O2 HR BLYP-THERM C 6H 3O 2 0G 300.000 5000.000 1399.000 01 1.71475488E+01 1.18212204E-02-4.09721280E-06 6.42149444E-10-3.75138801E-14 2 6.28542860E+03-6.56818284E+01-6.76596912E-02 5.64055762E-02-4.87046507E-05 3 2.10109517E-08-3.59431524E-12 1.17586571E+04 2.51115372E+01 4 C6H5CH2OH Burcat 7/87C 7H 8O 1 0G 200.000 6000.000 1000. 1 0.15281154E+02 0.27208501E-01-0.98584660E-05 0.16012183E-08-0.96278057E-13 2 -0.19700471E+05-0.59418673E+02 0.20642021E+01 0.22775140E-01 0.95972053E-04 3 -0.15085110E-06 0.64175832E-10-0.14285021E+05 0.18148312E+02 4 C7H8O EBG92 C 7H 8O 1 G 300.00 5000.00 1386.000 1 1.91919825E+01 2.19714408E-02-7.42997382E-06 1.14635969E-09-6.62717108E-14 2 -2.18095070E+04-7.82183334E+01-4.10842859E+00 7.49994656E-02-5.21053820E-05 3 1.75996769E-08-2.28346014E-12-1.37101009E+04 4.71979266E+01 4 C6H5OCH3 6/16/ 1 THERMC 7H 8O 1 0G 300.000 5000.000 1393.000 21 2.03938728E+01 2.09088165E-02-7.22522263E-06 1.12997840E-09-6.59097524E-14 2 -1.86061425E+04-8.62920505E+01-5.40888697E+00 8.73332441E-02-7.39639658E-05 3 3.20208039E-08-5.56946955E-12-1.02821510E+04 5.00696056E+01 4 OC6H4O2 HR 10/00BLYP C 6H 4O 2 0G 300.000 5000.000 1400.000 01 1.77485076E+01 1.38956103E-02-4.82034051E-06 7.55769896E-10-4.41585090E-14 2 -1.93533750E+04-6.94109459E+01-1.94627533E+00 6.57108019E-02-5.77297157E-05 3 2.54695083E-08-4.45859154E-12-1.31518231E+04 3.42072507E+01 4 PC6H4O2 HR 10/00BLYP C 6H 4O 2 0G 300.000 5000.000 1401.000 01 1.76914748E+01 1.39100396E-02-4.81796721E-06 7.54647527E-10-4.40631576E-14 2 -2.29852612E+04-7.08099668E+01-1.92864388E+00 6.52921555E-02-5.69433365E-05 3 2.49150818E-08-4.32502466E-12-1.67931041E+04 3.24832281E+01 4 INDENE* HR11/99BLYP00C 9H 7 0 0G 300.000 5000.000 1402.000 01 2.14676614E+01 2.07516997E-02-7.14782110E-06 1.11530102E-09-6.49445901E-14 2 2.23640358E+04-9.48945352E+01-7.71981172E+00 1.00508953E-01-9.20043060E-05 3 4.23480077E-08-7.69151644E-12 3.12834050E+04 5.76557395E+01 4 C6H5C3H2 1/17/ 0 THERMC 9H 7 0 0G 300.000 5000.000 1383.000 11 2.05632118E+01 2.18474960E-02-7.69371038E-06 1.21810939E-09-7.16463859E-14 2 4.65470757E+04-8.26412428E+01-2.26779736E+00 7.34853337E-02-5.21100716E-05 3 1.85954603E-08-2.69498985E-12 5.46642559E+04 4.06118884E+01 4 INDENE HR11/99BLYP00C 9H 8 0 0G 300.000 5000.000 1400.000 01 2.16006864E+01 2.31972637E-02-7.99472821E-06 1.24792069E-09-7.26862386E-14 2 8.91950484E+03-9.60744174E+01-8.05084837E+00 1.01128038E-01-8.76562128E-05 3 3.85583182E-08-6.76128611E-12 1.82848729E+04 5.99903723E+01 4 C6H3O3 HR AM1 7/99 C 6H 3O 3 0G 300.000 5000.000 1393.000 01 1.78869273E+01 1.39719289E-02-4.88924644E-06 7.70934643E-10-4.52190875E-14 2 -2.90398143E+04-6.61626585E+01 1.31851616E-01 5.83266399E-02-4.78728515E-05 3 1.99208107E-08-3.33484402E-12-2.31877047E+04 2.81300982E+01 4 A2T1 HR12/99 BLYP C 10H 6 0 0G 300.000 5000.000 1401.000 01 2.26743828E+01 1.98529546E-02-6.86764509E-06 1.07482892E-09-6.27247999E-14 2 4.86149947E+04-9.97586064E+01-5.91383758E+00 9.53032669E-02-8.40320825E-05 3 3.71175012E-08-6.49277297E-12 5.75780222E+04 5.05400652E+01 4 A2T2 HR12/99BLYP00C 10H 6 0 0G 300.000 5000.000 1401.000 01 2.27563525E+01 1.97983673E-02-6.85196907E-06 1.07269721E-09-6.26130244E-14 2 4.98909571E+04-1.00848492E+02-5.71085200E+00 9.46608203E-02-8.30702095E-05 3 3.64968043E-08-6.35095707E-12 5.88368563E+04 4.88989311E+01 4 C10H7*1 TB 1/99 BLYP00C 10H 7 0 0G 300.000 5000.000 1401.000 01 2.32134837E+01 2.19245132E-02-7.57801031E-06 1.18526564E-09-6.91369406E-14 2 3.75456274E+04-1.03911378E+02-7.74269427E+00 1.04220941E-01-9.25076899E-05 3 4.12403544E-08-7.28199643E-12 4.72057155E+04 5.86484815E+01 4 C10H7*2 TB 1/99 BLYP00C 10H 7 0 0G 300.000 5000.000 1401.000 01 2.32356550E+01 2.19168575E-02-7.57777612E-06 1.18547456E-09-6.91588767E-14 2 3.76662306E+04-1.04074200E+02-7.71898395E+00 1.04275854E-01-9.26741654E-05 3 4.13767346E-08-7.31737931E-12 4.73225871E+04 5.84596982E+01 4 C10H8 HR11/99BLYP00C 10H 8 0 0G 300.000 5000.000 1401.000 01 2.34025312E+01 2.42434427E-02-8.36282016E-06 1.30620111E-09-7.61153748E-14 2 6.51911936E+03-1.07434728E+02-8.83645988E+00 1.09300567E-01-9.55200914E-05 3 4.21647669E-08-7.39851710E-12 1.66533366E+04 6.21064766E+01 4 A2CH2-1 HR 6/99 BLYP C 11H 9 0 0G 300.000 5000.000 1393.000 11 2.67591143E+01 2.66944366E-02-9.34672512E-06 1.47411301E-09-8.64694573E-14 2 1.79163708E+04-1.23291372E+02-9.42561321E+00 1.26956297E-01-1.19253218E-04 3 5.69889164E-08-1.07817848E-11 2.90341851E+04 6.56750520E+01 4 A2CH2-2 HR 6/99 BLYP C 11H 9 0 0G 300.000 5000.000 1393.000 11 2.67837993E+01 2.67091735E-02-9.35972813E-06 1.47696837E-09-8.66691339E-14 2 1.80361580E+04-1.23392042E+02-9.37163916E+00 1.27337620E-01-1.20319319E-04 3 5.78670534E-08-1.10107665E-11 2.91224235E+04 6.53001580E+01 4 A2CH3-1 HR 6/99 BLYP C 11H 10 0 0G 300.000 5000.000 1394.000 11 2.69620791E+01 2.88172394E-02-1.00254209E-05 1.57466721E-09-9.21126923E-14 2 5.87059336E+02-1.25204688E+02-7.98962224E+00 1.17448428E-01-9.76360478E-05 3 4.14932114E-08-7.10609396E-12 1.20022223E+04 5.99922187E+01 4 A2CH3-2 HR 6/99 BLYP C 11H 10 0 0G 300.000 5000.000 1394.000 11 2.69193347E+01 2.88860474E-02-1.00554939E-05 1.57995341E-09-9.24422986E-14 2 5.52025831E+02-1.23762368E+02-7.79722831E+00 1.17384742E-01-9.81964263E-05 3 4.20963921E-08-7.27587265E-12 1.18609409E+04 6.00521996E+01 4 C10H7O-1 HR 6/99 BLYP C 10H 7O 1 0G 300.000 5000.000 1401.000 01 2.55199785E+01 2.25375617E-02-7.79622686E-06 1.22014387E-09-7.12043903E-14 2 -9.13287721E+02-1.15169184E+02-7.45889821E+00 1.10408595E-01-9.86444941E-05 3 4.41246608E-08-7.80459565E-12 9.35231821E+03 5.79329757E+01 4 C10H7O-2 HR 6/99 BLYP C 10H 7O 1 0G 300.000 5000.000 1403.000 01 2.55976281E+01 2.24775925E-02-7.77612184E-06 1.21700823E-09-7.10201185E-14 2 9.06605861E+02-1.15554102E+02-7.30371611E+00 1.10120287E-01-9.82564465E-05 3 4.38428145E-08-7.73044601E-12 1.11390084E+04 5.71293774E+01 4 C10H7OH-1 HR 6/99 BLYP C 10H 8O 1 0G 300.000 5000.000 1395.000 11 2.61461217E+01 2.46035266E-02-8.61118350E-06 1.35779500E-09-7.96351828E-14 2 -1.62253653E+04-1.17940723E+02-7.42523947E+00 1.15882243E-01-1.06394867E-04 3 4.96248553E-08-9.19061783E-12-5.79458155E+03 5.78975921E+01 4 C10H7OH-2 HR 6/99 BLYP C 10H 8O 1 0G 300.000 5000.000 1394.000 11 2.60758935E+01 2.46910885E-02-8.64754101E-06 1.36410864E-09-8.00285533E-14 2 -1.61139144E+04-1.18755598E+02-8.31179579E+00 1.19635782E-01-1.12084722E-04 3 5.32313499E-08-1.00013101E-11-5.54787579E+03 6.08896927E+01 4 A2C2H-1*2 HR 6/99BLYP00C 12H 7 0 0G 300.000 5000.000 1402.000 01 2.77904373E+01 2.31019479E-02-7.97704119E-06 1.24679301E-09-7.26882924E-14 2 6.31569647E+04-1.25040159E+02-5.18234502E+00 1.12253528E-01-1.01727572E-04 3 4.62890250E-08-8.32076397E-12 7.33142648E+04 4.76083111E+01 4 A2C2H-2*1 HR 6/99BLYP00C 12H 7 0 0G 300.000 5000.000 1402.000 01 2.78361810E+01 2.30409525E-02-7.95097832E-06 1.24219174E-09-7.23984905E-14 2 6.30391968E+04-1.24659526E+02-4.95490826E+00 1.11801907E-01-1.01389673E-04 3 4.61739196E-08-8.30564686E-12 7.31298925E+04 4.70008276E+01 4 A2C2H-2*3 HR 6/99 BLYP C 12H 7 0 0G 300.000 5000.000 1402.000 01 2.79965428E+01 2.29275935E-02-7.91737736E-06 1.23755570E-09-7.21543136E-14 2 6.30622660E+04-1.25776629E+02-4.87080451E+00 1.11181544E-01-9.99250169E-05 3 4.50353805E-08-8.02108631E-12 7.32308258E+04 4.65076148E+01 4 A2C2H-1 HR 6/99BLYP00C 12H 8 0 0G 300.000 5000.000 1402.000 01 2.81900890E+01 2.51712611E-02-8.66104088E-06 1.35053518E-09-7.86089397E-14 2 3.14605226E+04-1.28122012E+02-6.11430047E+00 1.17048204E-01-1.04279472E-04 3 4.68267656E-08-8.33034419E-12 4.21068478E+04 5.17945076E+01 4 A2C2H-2 HR 6/99BLYP00C 12H 8 0 0G 300.000 5000.000 1401.000 01 2.81037851E+01 2.52819366E-02-8.70670593E-06 1.35838162E-09-7.90929668E-14 2 3.14307726E+04-1.28118655E+02-6.09908009E+00 1.17336938E-01-1.05143501E-04 3 4.75615843E-08-8.52376697E-12 4.20183462E+04 5.11354753E+01 4 A2R5 HR11/99BLYP00C 12H 8 0 0G 300.000 5000.000 1403.000 01 2.76084357E+01 2.58970568E-02-8.96396991E-06 1.40340023E-09-8.19162718E-14 2 1.76013063E+04-1.29907331E+02-1.03455978E+01 1.27178065E-01-1.13761164E-04 3 5.08965892E-08-8.99713706E-12 2.93924490E+04 6.92405711E+01 4 BIPHEN HR 4/99 BLYP00C 12H 8 0 0G 300.000 5000.000 1401.000 01 2.75844041E+01 2.58939856E-02-8.95813505E-06 1.40202452E-09-8.18183535E-14 2 3.71546148E+04-1.29116717E+02-9.78321241E+00 1.25214234E-01-1.11372820E-04 3 4.96439934E-08-8.75662028E-12 4.88101806E+04 6.71068024E+01 4 A2VINP HR 7/99 BLYP C 12H 9 0 0G 300.000 5000.000 1392.000 11 2.90164914E+01 2.74334513E-02-9.62681915E-06 1.52055203E-09-8.92864954E-14 2 4.16734692E+04-1.33446655E+02-8.70957405E+00 1.31261022E-01-1.22693726E-04 3 5.83208333E-08-1.09881844E-11 5.33299060E+04 6.38105272E+01 4 C12H9 HR 4/99 BLYP00C 12H 9 0 0G 300.000 5000.000 1394.000 11 2.85117985E+01 2.78635355E-02-9.77609837E-06 1.54399902E-09-9.06592229E-14 2 3.81667876E+04-1.31297837E+02-1.01510948E+01 1.32751910E-01-1.21966149E-04 3 5.68823204E-08-1.05361005E-11 5.02094552E+04 7.13031888E+01 4 HA2R5 HR 4/99 BLYP C 12H 9 0 0G 300.000 5000.000 1401.000 01 2.84978264E+01 2.76677553E-02-9.57018534E-06 1.49756964E-09-8.73816519E-14 2 2.03329226E+04-1.34408183E+02-1.03379311E+01 1.31025769E-01-1.16480526E-04 3 5.20773603E-08-9.22750700E-12 3.24541817E+04 6.95123229E+01 4 BIPHENH HR 4/99 BLYP00C 12H 9 0 0G 300.000 5000.000 1402.000 01 2.87663424E+01 2.73722766E-02-9.45354931E-06 1.47784724E-09-8.61724077E-14 2 4.70722218E+04-1.34442577E+02-1.03237782E+01 1.32036012E-01-1.18286026E-04 3 5.31769275E-08-9.45503080E-12 5.91991673E+04 7.05721752E+01 4 A2C2H3-2 HR 8/99 BLYP C 12H 10 0 0G 300.000 5000.000 1394.000 11 2.89504042E+01 2.99590007E-02-1.04804388E-05 1.65195416E-09-9.68627571E-14 2 1.10637210E+04-1.34249411E+02-9.23060535E+00 1.32105236E-01-1.18392555E-04 3 5.43764194E-08-9.98391849E-12 2.31158865E+04 6.63618940E+01 4 C12H10 HR11/99BLYP00C 12H 10 0 0G 300.000 5000.000 1394.000 11 2.86695178E+01 3.02015016E-02-1.05655370E-05 1.66543513E-09-9.76572185E-14 2 7.60422537E+03-1.34434827E+02-1.08038552E+01 1.35543795E-01-1.21268985E-04 3 5.53819438E-08-1.00979145E-11 2.00556981E+04 7.30009993E+01 4 A2R5H2 HR 4/99 BLYP C 12H 10 0 0G 300.000 5000.000 1399.000 01 2.82230130E+01 3.04885332E-02-1.05517790E-05 1.65167191E-09-9.63899602E-14 2 4.62721125E+03-1.34012627E+02-1.10564015E+01 1.32861959E-01-1.14364242E-04 3 4.99457145E-08-8.70951174E-12 1.71293238E+04 7.30488980E+01 4 C6H5OC6H5 6/22/ 1 THERMC 12H 10O 1 0G 300.000 5000.000 1399.000 11 2.84185975E+01 3.18676723E-02-1.09040124E-05 1.69412956E-09-9.83658123E-14 2 -7.99856305E+03-1.27873085E+02-8.50044648E+00 1.24279448E-01-9.99283059E-05 3 4.08019387E-08-6.67918665E-12 4.07161899E+03 6.79938018E+01 4 A3*1 HR 6/99BLYP00C 14H 9 0 0G 300.000 5000.000 1401.000 01 3.22842997E+01 2.96288141E-02-1.02664407E-05 1.60846116E-09-9.39327423E-14 2 3.93429658E+04-1.53865589E+02-1.09040715E+01 1.44543895E-01-1.28948698E-04 3 5.76183034E-08-1.01854264E-11 5.28076539E+04 7.28898322E+01 4 A3*2 HR 6/99 BLYP C 14H 9 0 0G 300.000 5000.000 1403.000 01 3.24061829E+01 2.94901003E-02-1.02110654E-05 1.59905455E-09-9.33548206E-14 2 3.94950191E+04-1.54635510E+02-1.03837170E+01 1.41986852E-01-1.24578102E-04 3 5.46229132E-08-9.47662806E-12 5.29307683E+04 7.04410467E+01 4 A3*3 HR 6/99 BLYP C 14H 9 0 0G 300.000 5000.000 1401.000 01 3.23352712E+01 2.95534698E-02-1.02335137E-05 1.60261098E-09-9.35637259E-14 2 3.94359528E+04-1.54127892E+02-1.07068459E+01 1.43931389E-01-1.28133313E-04 3 5.71148015E-08-1.00712201E-11 5.28621123E+04 7.18991058E+01 4 A3*4 HR 6/99BLYP00C 14H 9 0 0G 300.000 5000.000 1401.000 01 3.24592632E+01 2.94561329E-02-1.02023235E-05 1.59803996E-09-9.33111464E-14 2 3.82894894E+04-1.54957971E+02-1.09120537E+01 1.44627958E-01-1.28798224E-04 3 5.73715648E-08-1.01060264E-11 5.18219254E+04 7.28191713E+01 4 A3*9 HR 6/99 BLYP C 14H 9 0 0G 300.000 5000.000 1401.000 01 3.23091706E+01 2.95756612E-02-1.02418755E-05 1.60404506E-09-9.36541706E-14 2 3.93266179E+04-1.54092471E+02-1.08338659E+01 1.43759844E-01-1.27400954E-04 3 5.65119210E-08-9.92057090E-12 5.28246534E+04 7.26189092E+01 4 A3L*1 HR 6/99 BLYP C 14H 9 0 0G 300.000 5000.000 1402.000 01 3.26041293E+01 2.93237040E-02-1.01546474E-05 1.59039694E-09-9.28581901E-14 2 4.27451655E+04-1.55665014E+02-1.04306869E+01 1.42911481E-01-1.26222363E-04 3 5.57145031E-08-9.72784007E-12 5.62242162E+04 7.05603807E+01 4 A3L*2 HR 6/99 BLYP C 14H 9 0 0G 300.000 5000.000 1402.000 01 3.24995443E+01 2.94337283E-02-1.01961022E-05 1.59713892E-09-9.32588021E-14 2 4.29487921E+04-1.55028995E+02-1.06433522E+01 1.44391482E-01-1.29012550E-04 3 5.76740472E-08-1.01918778E-11 5.63739912E+04 7.14142624E+01 4 A3L*9 HR 6/99 BLYP C 14H 9 0 0G 300.000 5000.000 1401.000 01 3.24465299E+01 2.94711619E-02-1.02081441E-05 1.59899139E-09-9.33675462E-14 2 4.28774006E+04-1.55380840E+02-1.07658770E+01 1.44371887E-01-1.28744224E-04 3 5.74640986E-08-1.01445434E-11 5.63517400E+04 7.15192096E+01 4 A3 HR11/99BLYP00C 14H 10 0 0G 300.000 5000.000 1402.000 01 3.25629928E+01 3.18642789E-02-1.10210129E-05 1.72454013E-09-1.00623319E-13 2 8.20029214E+03-1.57226303E+02-1.19404574E+01 1.49110249E-01-1.30758245E-04 3 5.75914058E-08-1.00591474E-11 2.21810569E+04 7.68295519E+01 4 A3L HR 6/99 BLYP C 14H 10 0 0G 300.000 5000.000 1401.000 01 3.27305985E+01 3.17099289E-02-1.09656373E-05 1.71571476E-09-1.00103347E-13 2 1.17362521E+04-1.58794553E+02-1.17398193E+01 1.49210569E-01-1.31450144E-04 3 5.81987746E-08-1.02185477E-11 2.56849262E+04 7.49877748E+01 4 A21C6H4 HR04/00 BLYP C 16H 10 0 0G 300.000 5000.000 1401.000 01 3.69495994E+01 3.33279536E-02-1.15489217E-05 1.80952867E-09-1.05682526E-13 2 3.60140698E+04-1.78733511E+02-1.19636639E+01 1.62807374E-01-1.44396441E-04 3 6.40547710E-08-1.12414299E-11 5.13118179E+04 7.82858000E+01 4 A22C6H4 HR12/99 BLYP C 16H 10 0 0G 300.000 5000.000 1401.000 01 3.69160760E+01 3.33543122E-02-1.15579680E-05 1.81096938E-09-1.05768626E-13 2 3.71293370E+04-1.79912823E+02-1.24914820E+01 1.64174058E-01-1.45751722E-04 3 6.46493273E-08-1.13381721E-11 5.25712744E+04 7.96804517E+01 4 END