************************************************************************* Global Reaction Route Mapping (GRRM) Program, Produced by Satoshi Maeda, Yu Harabuchi, Yosuke Sumiya, Makito Takagi, Kimichi Suzuki, Kanami Sugiyama, Yuriko Ono, Miho Hatanaka, Yuto Osada, Tetsuya Taketsugu, Keiji Morokuma, Koichi Ohno, (Version 23, Release: January 23, 2023) ************************************************************************* IRC: Intrinsic reaction coordinate calculation (by SM) using the interface with the GAUSSIAN program (by SM) ************************************************************************* IRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCI INITIAL STRUCTURE C -0.064198235583 -0.007930187832 -0.000000000000 O 1.233143761809 0.016481892179 0.000000000000 H 0.644724226899 1.031280651044 0.000000000000 H -0.513669753124 -1.039832355389 0.000000000000 ENERGY = -114.276451735641 Spin(**2) = 0.000000000000 GRADIENT VECTOR -0.000015411633 -0.000011833303 0.000000000000 0.000003349007 0.000007583517 0.000000000000 0.000015586121 0.000009500992 -0.000000000000 -0.000003523494 -0.000005251206 -0.000000000000 HESSIAN MATRIX 0.483870417 0.021477761 0.399410092 0.000000000 0.000000000 0.031760643 -0.572059444 -0.025014466 0.000000000 0.573554180 0.167659525 0.037218727 -0.000000000 0.009670607 0.026493405 -0.000000000 -0.000000000 0.003555306 -0.000000000 0.000000000 0.133879425 0.029603924 -0.000000000 0.019884615 -0.110041445 -0.112346200 -0.161842890 0.000000000 0.044034835 -0.092936388 0.000000000 0.000000000 -0.017647961 -0.000000000 -0.000000000 -0.045690398 -0.026067220 -0.000000000 -0.021379351 -0.067288687 -0.076791086 -0.274785929 -0.000000000 -0.028690976 0.029224256 -0.000000000 0.000000000 -0.017667987 0.000000000 0.000000000 0.000306969 0.000000000 -0.129079016 -0.000000000 0.061067209 0.252234827 -0.001910541 -0.000000000 0.000000000 0.009768881 0.000000000 -0.024685024 0.007244156 -0.000000000 0.091754773 0.000000000 0.019370312 0.002544451 -0.000000000 0.086111750 -0.001951734 0.000000000 -0.000000000 0.009789622 0.000000000 0.243017222 0.000000000 0.009830099 NORMAL MODE EIGENVALUE : N_MODE = 6 -0.160200511 0.022117307 0.066664995 0.082519618 0.263111301 0.313383199 FREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQF Geometry (Origin = Center of Mass, Axes = Principal Axis), SYMMETRY = Cs C 0.695923922878 -0.078083657444 0.000000000000 O -0.593539542416 0.066747898232 0.000000000000 H -0.142357946467 -1.016067523497 0.000000000000 H 1.276014279045 0.886458672976 0.000000000000 0 1 2 Freq. : -2057.48289608 764.48753053 1327.25146103 Red. M : 1.11011042 1.13331104 1.48466979 C - x : 0.0736577895 -0.0000000000 0.1016740800 C - y : 0.0269522873 -0.0000000000 0.0816479266 C - z : -0.0000000000 0.1063487433 0.0000000000 O - x : 0.0110603059 0.0000000000 -0.1322914890 O - y : -0.0468028304 0.0000000000 -0.0429480116 O - z : -0.0000000000 0.0088125096 -0.0000000000 H - x : -0.9362476751 -0.0000000000 -0.0003849223 H - y : 0.2898534373 -0.0000000000 0.1101947460 H - z : -0.0000000000 -0.7022360951 0.0000000000 H - x : -0.1163180866 -0.0000000000 0.8893310025 H - y : 0.1320251777 -0.0000000000 -0.4007465104 H - z : 0.0000000000 -0.7039010948 -0.0000000000 3 4 5 Freq. : 1476.66809247 2636.78085628 2877.67762741 Red. M : 3.78641544 1.02616200 1.11714936 C - x : 0.3645796691 -0.0205570483 -0.0500408439 C - y : -0.1541243062 -0.0022958156 -0.0851005576 C - z : -0.0000000000 -0.0000000000 -0.0000000000 O - x : -0.2519314169 0.0156845567 0.0017538135 O - y : 0.0837797997 -0.0257623591 -0.0119672889 O - z : 0.0000000000 0.0000000000 0.0000000000 H - x : 0.3509961679 0.2374991067 0.1221460309 H - y : 0.1100310623 0.8460836035 0.4395018324 H - z : -0.0000000000 -0.0000000000 0.0000000000 H - x : -0.6936494210 -0.2416551507 0.4458474315 H - y : 0.3954544293 -0.4098803860 0.7637054874 H - z : 0.0000000000 0.0000000000 0.0000000000 Thermochemistry (use all positive eigenvalues) at 298.15 K, 1.00 Atm E(el) = -114.276451735641 ZPVE = 0.020692289650 Enthalpie(0K) = -114.255759445991 E(tr) = 0.001416276854 E(rot) = 0.001416276854 E(vib) = 0.020797050281 H-E(el) = 0.024573788558 Enthalpie = -114.251877947083 S(el) = 0.000000000000 S(tr) = 0.000057576784 S(rot) = 0.000027931273 (Symmetry number = 1) S(vib) = 0.000000439336 G-E(el) = -0.001051426518 Free Energy = -114.277503162159 Small eigenvalues are replaced by MinEigenValue = 0.0000946088 u Thermochemistry (after the above replacements) at 298.15 K, 1.00 Atm E(el) = -114.276451735641 ZPVE = 0.020692289650 Enthalpie(0K) = -114.255759445991 E(tr) = 0.001416276854 E(rot) = 0.001416276854 E(vib) = 0.020797050281 H-E(el) = 0.024573788558 Enthalpie = -114.251877947083 S(el) = 0.000000000000 S(tr) = 0.000057576784 S(rot) = 0.000027931273 (Symmetry number = 1) S(vib) = 0.000000439336 G-E(el) = -0.001051426518 Free Energy = -114.277503162159 FREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQF IRC FOLLOWING (FORWARD) STARTING FROM FIRST-ORDER SADDLE ========================================================================= # STEP 1 C -0.071150053068 -0.011562155761 -0.000000000000 O 1.231437348088 0.020978168998 0.000000000000 H 0.741327492878 1.014741115267 0.000000000000 H -0.500416895204 -1.051406775680 0.000000000000 ENERGY = -114.279418458276 Spin(**2) = 0.000000000000 # STEP 2 C -0.074800472155 -0.013609448325 0.000000000000 O 1.230332553586 0.023373404369 -0.000000000000 H 0.794622143506 1.007287090514 0.000000000000 H -0.492712740670 -1.057590112617 0.000000000000 ENERGY = -114.283167686397 Spin(**2) = 0.000000000000 # STEP 3 C -0.078739682543 -0.015897236076 0.000000000000 O 1.228992455187 0.025908466215 -0.000000000000 H 0.853725709378 1.001185545184 0.000000000000 H -0.483644469225 -1.064481541608 -0.000000000000 ENERGY = -114.288452160145 Spin(**2) = 0.000000000000 # STEP 4 C -0.083282097840 -0.018586899456 0.000000000000 O 1.227247632719 0.028712391881 0.000000000000 H 0.923804193442 0.997151509199 0.000000000000 H -0.471945593792 -1.072922479614 -0.000000000000 ENERGY = -114.295492329557 Spin(**2) = 0.000000000000 # STEP 5 C -0.089307143077 -0.022168796678 0.000000000000 O 1.224477150694 0.032168303526 -0.000000000000 H 1.020900454936 0.997366406418 0.000000000000 H -0.453333113616 -1.085336165955 -0.000000000000 ENERGY = -114.305334239766 Spin(**2) = 0.000000000000 # STEP 6 C -0.094693979412 -0.025353761066 0.000000000000 O 1.221041933665 0.034883061835 0.000000000000 H 1.116697535370 1.005448975445 -0.000000000000 H -0.430470669539 -1.098581094059 0.000000000000 ENERGY = -114.314131346083 Spin(**2) = 0.000000000000 # STEP 7 C -0.099338475201 -0.028148402938 -0.000000000000 O 1.216831678133 0.037648174370 0.000000000000 H 1.211577907998 1.007543158410 0.000000000000 H -0.403230015878 -1.111284297539 -0.000000000000 ENERGY = -114.321136202532 Spin(**2) = 0.000000000000 # STEP 8 C -0.103042728812 -0.030146879357 -0.000000000000 O 1.211632367934 0.040004919991 -0.000000000000 H 1.303934703747 1.007385132319 0.000000000000 H -0.368964072576 -1.124734018350 -0.000000000000 ENERGY = -114.326056511608 Spin(**2) = 0.000000000000 # STEP 9 C -0.106144297194 -0.031837296388 0.000000000000 O 1.205846533268 0.042953781763 -0.000000000000 H 1.393606438597 0.992557449684 -0.000000000000 H -0.329880569227 -1.136579405976 0.000000000000 ENERGY = -114.328778029851 Spin(**2) = 0.000000000000 # STEP 10 C -0.107150207773 -0.031025073031 -0.000000000000 O 1.198048368546 0.043448159792 -0.000000000000 H 1.473087559152 0.990120044524 -0.000000000000 H -0.273621951719 -1.151659143261 -0.000000000000 ENERGY = -114.329300260895 Spin(**2) = 0.000000000000 # STEP 11 C -0.105872782204 -0.031448737837 -0.000000000000 O 1.198779432413 0.043717273243 -0.000000000000 H 1.455138161174 0.982689942454 0.000000000000 H -0.282485155238 -1.143455562677 0.000000000000 ENERGY = -114.329481913711 Spin(**2) = 0.000000000000 # STEP 12 C -0.105850351028 -0.031433719366 0.000000000000 O 1.198842252895 0.043662456033 0.000000000000 H 1.454397774356 0.983359563995 0.000000000000 H -0.283008859220 -1.143434017688 -0.000000000000 ENERGY = -114.329482198186 Spin(**2) = 0.000000000000 EQ EXIST WITHIN STEPSIZE, OPTIMIZATION CARRIED OUT OPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTO # ITR. 0 C -0.105850351028 -0.031433719366 0.000000000000 O 1.198842252895 0.043662456033 0.000000000000 H 1.454397774356 0.983359563995 0.000000000000 H -0.283008859220 -1.143434017688 -0.000000000000 Item Value Threshold ENERGY -114.329482198186 ( 0.000000000000 : 0.000000000000) Spin(**2) 0.000000000000 LAMDA 0.000000036186 TRUST RADII 0.100000000000 STEP RADII 0.000068764539 Maximum Force 0.000073967330 0.000060000000 RMS Force 0.000040582806 0.000040000000 Maximum Displacement 0.000038660074 0.000300000000 RMS Displacement 0.000019850613 0.000200000000 NORMAL MODE EIGENVALUE : N_MODE = 6 0.094521103 0.107577985 0.165587813 0.593325375 0.875514194 1.134713490 # ITR. 1 C -0.105863187192 -0.031402421337 0.004079124559 O 1.198838575925 0.043659855117 0.005825497579 H 1.454375751066 0.983320903921 -0.005384486349 H -0.282970322796 -1.143424054727 -0.004520135789 Item Value Threshold ENERGY -114.329466519539 ( 0.000000000000 : 0.000000000000) Spin(**2) 0.000000000000 LAMDA -0.000031593549 TRUST RADII 0.010000000000 STEP RADII 0.009995272492 Maximum Force 0.003135895077 0.000060000000 RMS Force 0.001281921195 0.000040000000 Maximum Displacement 0.005822747982 0.000300000000 RMS Displacement 0.002885386632 0.000200000000 NORMAL MODE EIGENVALUE : N_MODE = 6 0.087826793 0.108707450 0.165753503 0.593954581 0.862440498 1.100313552 # ITR. 2 C -0.105863255395 -0.031402444471 0.000001934131 O 1.198838617361 0.043660566367 0.000002749597 H 1.454375505562 0.983319983770 -0.000002542309 H -0.282970050525 -1.143423822692 -0.000002141419 Item Value Threshold ENERGY -114.329482200635 ( 0.000000000000 : 0.000000000000) Spin(**2) 0.000000000000 LAMDA -0.000000139805 TRUST RADII 0.029985817474 STEP RADII 0.000004947072 Maximum Force 0.000002928285 0.000060000000 RMS Force 0.000001792153 0.000040000000 Maximum Displacement 0.000002780560 0.000300000000 RMS Displacement 0.000001428097 0.000200000000 NORMAL MODE EIGENVALUE : N_MODE = 6 0.087816777 0.107255311 0.164530474 0.597611231 0.879662030 1.127527510 ========================================================================= Optimized structure, SYMMETRY = Cs C -0.105863255395 -0.031402444471 0.000001934131 O 1.198838617361 0.043660566367 0.000002749597 H 1.454375505562 0.983319983770 -0.000002542309 H -0.282970050525 -1.143423822692 -0.000002141419 ENERGY = -114.329482200635 Spin(**2) = 0.000000000000 GRADIENT VECTOR 0.000000193697 -0.000008160355 0.000000319718 -0.000000899322 0.000009414823 0.000000457425 -0.000012958735 0.000009582192 -0.000000422429 0.000013664360 -0.000010836660 -0.000000354714 HESSIAN MATRIX 0.521367435 0.042022237 0.377217978 0.000000531 0.000000754 0.014627004 -0.457777150 -0.015071529 -0.000000485 0.535884039 -0.009023366 -0.099052235 0.000000126 0.127500847 0.567046197 0.000000016 -0.000000098 0.020877396 -0.000000611 -0.000002337 -0.024571457 -0.050216204 0.000000027 -0.053498331 -0.059005801 -0.005700056 0.001220446 -0.000000145 -0.099656328 -0.464483321 -0.000000225 0.000000074 -0.019307306 0.000000881 0.000002335 -0.039018828 0.023265496 -0.000000072 -0.024608558 -0.059471680 -0.027298814 -0.279386189 -0.000000735 -0.012772991 -0.003510641 -0.000000321 -0.000000730 -0.016197094 0.000000215 -0.000000123 0.029770521 0.000000560 0.087113625 0.000002280 0.109900159 0.458797625 -0.027516586 -0.000000582 -0.000002251 0.025432451 0.000000036 -0.009043838 -0.004543775 -0.000000074 0.072671224 0.000000155 -0.000678155 0.004465249 -0.000000157 0.040749960 -0.023131330 -0.000000005 0.000000117 0.021391441 0.000000111 0.278431580 0.000000736 0.017936983 NORMAL MODE EIGENVALUE : N_MODE = 6 0.046142489 0.055847705 0.071732015 0.085129563 0.306428633 0.514813619 Minimum point was found OPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTO FREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQF Geometry (Origin = Center of Mass, Axes = Principal Axis), SYMMETRY = Cs C 0.732099863660 0.125228037218 -0.000000305817 O -0.557768432533 -0.084822458724 -0.000000327663 H -1.011259054252 0.776922966538 0.000004806572 H 1.146461185184 -0.921797777996 0.000004034985 0 1 2 Freq. : 1104.21793079 1214.80606311 1376.76812203 Red. M : 1.07444325 1.10855161 9.16663041 C - x : -0.0000011314 -0.0071844267 -0.6639082453 C - y : 0.0000000918 -0.0023880824 -0.0970575902 C - z : 0.0486065883 0.0000010777 -0.0000004871 O - x : 0.0000017300 -0.0735601166 0.4594775206 O - y : 0.0000002012 -0.0356056018 0.0554749072 O - z : 0.0520788585 0.0000002033 -0.0000009658 H - x : -0.0000082171 0.7273768267 0.5391777694 H - y : -0.0000003754 0.3734983642 0.1093051989 H - z : -0.7639578992 -0.0000078055 0.0000118689 H - x : -0.0000057672 0.5256193439 0.0736222827 H - y : -0.0000039099 0.2200228633 0.1659158654 H - z : -0.6413216979 -0.0000082534 0.0000092594 3 4 5 Freq. : 1499.83846446 2845.56792792 3688.32599299 Red. M : 1.21616437 1.08361323 1.06638472 C - x : 0.0109433849 -0.0289021714 0.0012443604 C - y : 0.1039225871 0.0778026394 -0.0017235250 C - z : -0.0000000990 -0.0000002806 0.0000000253 O - x : 0.0100931460 -0.0015178547 0.0280263616 O - y : -0.0760948972 -0.0014866463 -0.0558439896 O - z : -0.0000000259 0.0000000297 -0.0000003201 H - x : 0.5092199094 -0.0049773884 -0.4593048161 H - y : 0.1899773300 0.0209881333 0.8858274828 H - z : 0.0000009552 -0.0000004701 0.0000050483 H - x : -0.7997064696 0.3732000476 -0.0003102672 H - y : -0.2196845323 -0.9237766766 0.0209788741 H - z : 0.0000006350 0.0000033397 -0.0000002693 Thermochemistry (use all positive eigenvalues) at 298.15 K, 1.00 Atm E(el) = -114.329482200635 ZPVE = 0.026721822164 Enthalpie(0K) = -114.302760378471 E(tr) = 0.001416276854 E(rot) = 0.001416276854 E(vib) = 0.026775241381 H-E(el) = 0.030551979658 Enthalpie = -114.298930220977 S(el) = 0.000000000000 S(tr) = 0.000057576784 S(rot) = 0.000027877817 (Symmetry number = 1) S(vib) = 0.000000210015 G-E(el) = 0.005011074569 Free Energy = -114.324471126066 Small eigenvalues are replaced by MinEigenValue = 0.0000946088 u Thermochemistry (after the above replacements) at 298.15 K, 1.00 Atm E(el) = -114.329482200635 ZPVE = 0.026721822164 Enthalpie(0K) = -114.302760378471 E(tr) = 0.001416276854 E(rot) = 0.001416276854 E(vib) = 0.026775241381 H-E(el) = 0.030551979658 Enthalpie = -114.298930220977 S(el) = 0.000000000000 S(tr) = 0.000057576784 S(rot) = 0.000027877817 (Symmetry number = 1) S(vib) = 0.000000210015 G-E(el) = 0.005011074569 Free Energy = -114.324471126066 FREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQF IRC FOLLOWING (BACKWARD) STARTING FROM FIRST-ORDER SADDLE ========================================================================= # STEP 1 C -0.057246418098 -0.004298219903 0.000000000000 O 1.234850175530 0.011985615360 0.000000000000 H 0.548120960920 1.047820186821 0.000000000000 H -0.526922611044 -1.028257935098 0.000000000000 ENERGY = -114.279689146250 Spin(**2) = 0.000000000000 # STEP 2 C -0.049927090418 -0.000749373503 0.000000000000 O 1.236267436601 0.007489612335 -0.000000000000 H 0.451627531415 1.064724546798 0.000000000000 H -0.540072123984 -1.016062970509 0.000000000000 ENERGY = -114.289141566899 Spin(**2) = 0.000000000000 # STEP 3 C -0.042052161973 0.002628717480 -0.000000000000 O 1.237259264236 0.003037657815 0.000000000000 H 0.355353758639 1.081646633842 0.000000000000 H -0.553304799417 -1.002551659235 -0.000000000000 ENERGY = -114.303545345375 Spin(**2) = 0.000000000000 # STEP 4 C -0.033551121187 0.005870672338 0.000000000000 O 1.237784766179 -0.001328051063 -0.000000000000 H 0.259287745810 1.097316519628 -0.000000000000 H -0.566799320056 -0.987535978110 0.000000000000 ENERGY = -114.321026325553 Spin(**2) = 0.000000000000 # STEP 5 C -0.024384180053 0.009050420077 -0.000000000000 O 1.237827508772 -0.005600175289 0.000000000000 H 0.163250035853 1.110679291525 -0.000000000000 H -0.580589163705 -0.970957749917 0.000000000000 ENERGY = -114.339748101975 Spin(**2) = 0.000000000000 # STEP 6 C -0.014591658031 0.012307305186 -0.000000000000 O 1.237409436007 -0.009783004238 -0.000000000000 H 0.067242927907 1.120298617416 -0.000000000000 H -0.594544819695 -0.952971718027 0.000000000000 ENERGY = -114.358149699116 Spin(**2) = 0.000000000000 # STEP 7 C -0.004281161646 0.015842536121 0.000000000000 O 1.236604415375 -0.013912164223 0.000000000000 H -0.028863411045 1.124588164254 0.000000000000 H -0.608427533232 -0.933821888540 -0.000000000000 ENERGY = -114.375069951316 Spin(**2) = 0.000000000000 # STEP 8 C 0.006309247752 0.019877112526 0.000000000000 O 1.235546928605 -0.018034991145 -0.000000000000 H -0.124807888972 1.122036202160 0.000000000000 H -0.621798163256 -0.913876681404 0.000000000000 ENERGY = -114.389614689897 Spin(**2) = 0.000000000000 # STEP 9 C 0.016801544367 0.024660885259 0.000000000000 O 1.234451277731 -0.022225065762 0.000000000000 H -0.220152105924 1.111371154859 0.000000000000 H -0.633995150125 -0.893671671668 0.000000000000 ENERGY = -114.401158604853 Spin(**2) = 0.000000000000 # STEP 10 C 0.026601227489 0.030513872715 0.000000000000 O 1.233661132103 -0.026602744639 0.000000000000 H -0.314330998364 1.091684227130 0.000000000000 H -0.643959221260 -0.874198322284 -0.000000000000 ENERGY = -114.409331913616 Spin(**2) = 0.000000000000 # STEP 11 C 0.034638081688 0.037170189611 -0.000000000000 O 1.233636816121 -0.031381928122 -0.000000000000 H -0.407688996305 1.067375679095 -0.000000000000 H -0.645908757148 -0.853296289150 0.000000000000 ENERGY = -114.414027439867 Spin(**2) = 0.000000000000 # STEP 12 C 0.039248058898 0.047065389572 -0.000000000000 O 1.234863461461 -0.037236826979 -0.000000000000 H -0.494291981109 1.038035700036 0.000000000000 H -0.633663732922 -0.848855267163 0.000000000000 ENERGY = -114.415482995428 Spin(**2) = 0.000000000000 # STEP 13 C 0.038549247787 0.048135663786 0.000000000000 O 1.235287349126 -0.037653698768 0.000000000000 H -0.495540798787 1.033989458351 0.000000000000 H -0.630821695906 -0.850936539381 0.000000000000 ENERGY = -114.415498229997 Spin(**2) = 0.000000000000 EQ EXIST WITHIN STEPSIZE, OPTIMIZATION CARRIED OUT OPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTO # ITR. 0 C 0.038549247787 0.048135663786 0.000000000000 O 1.235287349126 -0.037653698768 0.000000000000 H -0.495540798787 1.033989458351 0.000000000000 H -0.630821695906 -0.850936539381 0.000000000000 Item Value Threshold ENERGY -114.415498229997 ( 0.000000000000 : 0.000000000000) Spin(**2) 0.000000000000 LAMDA -0.000000618474 TRUST RADII 0.100000000000 STEP RADII 0.000506230170 Maximum Force 0.000626229265 0.000060000000 RMS Force 0.000331139653 0.000040000000 Maximum Displacement 0.000269484953 0.000300000000 RMS Displacement 0.000146136063 0.000200000000 NORMAL MODE EIGENVALUE : N_MODE = 6 0.123538546 0.173661988 0.228264231 0.380220631 0.803081812 1.749078516 # ITR. 1 C 0.038802864757 0.048248266653 -0.008660244025 O 1.235391960170 -0.037672097955 0.002899163819 H -0.495704474339 1.033719973398 0.002880561027 H -0.631016248368 -0.850761258108 0.002880519180 Item Value Threshold ENERGY -114.415456945097 ( 0.000000000000 : 0.000000000000) Spin(**2) 0.000000000000 LAMDA -0.000082480863 TRUST RADII 0.010000000000 STEP RADII 0.009996187414 Maximum Force 0.008277925007 0.000060000000 RMS Force 0.003380612542 0.000040000000 Maximum Displacement 0.008656928868 0.000300000000 RMS Displacement 0.002885650747 0.000200000000 NORMAL MODE EIGENVALUE : N_MODE = 6 0.125431417 0.169964305 0.231835005 0.376394479 0.808227861 1.755034120 # ITR. 2 C 0.038795535342 0.048244026916 -0.000003315157 O 1.235387376377 -0.037669378404 0.000001154597 H -0.495697170441 1.033728929572 0.000001109350 H -0.631011639058 -0.850768694096 0.000001051211 Item Value Threshold ENERGY -114.415498341989 ( 0.000000000000 : 0.000000000000) Spin(**2) 0.000000000000 LAMDA 0.000000386528 TRUST RADII 0.029988562242 STEP RADII 0.000017848391 Maximum Force 0.000034691895 0.000060000000 RMS Force 0.000014586498 0.000040000000 Maximum Displacement 0.000009792888 0.000300000000 RMS Displacement 0.000005152387 0.000200000000 NORMAL MODE EIGENVALUE : N_MODE = 6 0.127377334 0.167720828 0.231825632 0.377913768 0.806878797 1.783366433 ========================================================================= Optimized structure, SYMMETRY = C2v C 0.038795535342 0.048244026916 -0.000003315157 O 1.235387376377 -0.037669378404 0.000001154597 H -0.495697170441 1.033728929572 0.000001109350 H -0.631011639058 -0.850768694096 0.000001051211 ENERGY = -114.415498341989 Spin(**2) = 0.000000000000 GRADIENT VECTOR 0.000015113683 -0.000000591686 -0.000001452278 -0.000010607639 0.000000671862 0.000000485619 -0.000002001908 -0.000001225219 0.000000483401 -0.000002504137 0.000001145042 0.000000483258 HESSIAN MATRIX 1.032037810 -0.032872836 0.575156623 0.000001450 -0.000000094 0.173870177 -0.834563000 0.052130461 -0.000002310 0.917403881 0.052130239 -0.112318171 0.000000165 -0.060527806 0.078735602 -0.000002605 0.000000187 -0.058167565 0.000002703 -0.000000193 -0.087700147 0.069002652 0.000000393 -0.037477754 0.040196540 0.064173457 -0.242362673 -0.000000553 0.022880673 0.012832506 0.000000512 -0.000000975 -0.057860468 -0.000000187 0.000000133 -0.109774668 -0.088260277 0.000000467 -0.045363126 -0.031798974 -0.083430860 -0.220475779 0.000000482 -0.014483329 0.020750063 0.000000644 0.000000882 -0.057842144 -0.000000206 -0.000000105 0.019425482 -0.000000048 0.115444113 -0.000000004 -0.096143591 0.247291371 0.019372049 -0.000000327 0.000000700 0.019240371 -0.000000050 0.009733788 0.009089461 0.000000003 0.145404006 0.000000011 -0.013055602 -0.017761204 0.000000141 0.110969790 0.019370035 -0.000000018 -0.000000143 0.019248048 -0.000000420 0.217486920 -0.000000634 0.019224061 NORMAL MODE EIGENVALUE : N_MODE = 6 0.053881038 0.060613094 0.088639287 0.131503397 0.311243604 0.324214302 Minimum point was found OPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTO FREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQF Geometry (Origin = Center of Mass, Axes = Principal Axis), SYMMETRY = C2v C 0.598849261515 -0.000000008828 -0.000001188669 O -0.600822838379 0.000000367942 0.000000298536 H 1.202543903442 -0.944677586201 0.000004707637 H 1.202554983805 0.944671851808 0.000004707663 0 1 2 Freq. : 1193.22477043 1265.57390462 1530.44389075 Red. M : 1.37588941 1.35149912 1.09889457 C - x : -0.0000007338 0.0000071886 -0.0020209974 C - y : 0.0000000066 0.1497849136 -0.0000161005 C - z : 0.1755920871 -0.0000000081 0.0000007815 O - x : -0.0000002486 -0.0000002829 0.0779328977 O - y : -0.0000000038 -0.0804746476 0.0000039633 O - z : -0.0441001612 0.0000000021 -0.0000000107 H - x : 0.0000063085 -0.6492448766 -0.6063952299 H - y : 0.0000000102 -0.2531585295 -0.3594457068 H - z : -0.6954197041 0.0000026174 -0.0000045681 H - x : 0.0000063739 0.6491637731 -0.6063927424 H - y : -0.0000000283 -0.2531137206 0.3595745120 H - z : -0.6954236333 -0.0000025532 -0.0000045672 3 4 5 Freq. : 1864.11530287 2867.83726279 2926.98414673 Red. M : 7.59749565 1.04667430 1.12074650 C - x : -0.5952229144 0.0594377197 -0.0004751372 C - y : 0.0000240557 -0.0007379966 -0.1013492928 C - z : -0.0000001842 0.0000004553 -0.0000000043 O - x : 0.4240732035 0.0008026672 -0.0000045484 O - y : -0.0000056294 0.0000062691 0.0008523426 O - z : -0.0000003770 0.0000000334 -0.0000000001 H - x : 0.1784435720 -0.3629349649 -0.3698136090 H - y : 0.4483400097 0.6113392495 0.5919219321 H - z : 0.0000040888 -0.0000030030 -0.0000037080 H - x : 0.1784242177 -0.3575186924 0.3755431725 H - y : -0.4485370949 -0.6026515464 0.6012994387 H - z : 0.0000040875 -0.0000029487 0.0000037610 Thermochemistry (use all positive eigenvalues) at 298.15 K, 1.00 Atm E(el) = -114.415498341989 ZPVE = 0.026536504116 Enthalpie(0K) = -114.388961837873 E(tr) = 0.001416276854 E(rot) = 0.001416276854 E(vib) = 0.026571988537 H-E(el) = 0.030348726814 Enthalpie = -114.385149615175 S(el) = 0.000000000000 S(tr) = 0.000057576784 S(rot) = 0.000025541578 (Symmetry number = 2) S(vib) = 0.000000138469 G-E(el) = 0.005525702833 Free Energy = -114.409972639156 Small eigenvalues are replaced by MinEigenValue = 0.0000946088 u Thermochemistry (after the above replacements) at 298.15 K, 1.00 Atm E(el) = -114.415498341989 ZPVE = 0.026536504116 Enthalpie(0K) = -114.388961837873 E(tr) = 0.001416276854 E(rot) = 0.001416276854 E(vib) = 0.026571988537 H-E(el) = 0.030348726814 Enthalpie = -114.385149615175 S(el) = 0.000000000000 S(tr) = 0.000057576784 S(rot) = 0.000025541578 (Symmetry number = 2) S(vib) = 0.000000138469 G-E(el) = 0.005525702833 Free Energy = -114.409972639156 FREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQF ========================================================================= Energy profile along IRC Length (A amu1/2) Energy (Hartree) -0.9506511211 -114.3294822006 -0.9505173958 -114.3294821982 -0.9493336838 -114.3294819137 -0.9256951678 -114.3293002609 -0.8218284946 -114.3287780299 -0.7177580126 -114.3260565116 -0.6143364762 -114.3211362025 -0.5106733533 -114.3141313461 -0.4067748953 -114.3053342398 -0.3023272071 -114.2954923296 -0.2269320751 -114.2884521601 -0.1631405427 -114.2831676864 -0.1053617775 -114.2794184583 0.0000000000 -114.2764517356 0.1053617775 -114.2796891463 0.2109336955 -114.2891415669 0.3167830533 -114.3035453454 0.4229043453 -114.3210263256 0.5295143227 -114.3397481020 0.6365923904 -114.3581496991 0.7442947579 -114.3750699513 0.8524428681 -114.3896146899 0.9607634422 -114.4011586049 1.0688926437 -114.4093319136 1.1761106637 -114.4140274399 1.2790655040 -114.4154829954 1.2865379464 -114.4154982300 1.2876291516 -114.4154983420 Reverse Length (A amu1/2) Energy (Hartree) -1.2876291516 -114.4154983420 -1.2865379464 -114.4154982300 -1.2790655040 -114.4154829954 -1.1761106637 -114.4140274399 -1.0688926437 -114.4093319136 -0.9607634422 -114.4011586049 -0.8524428681 -114.3896146899 -0.7442947579 -114.3750699513 -0.6365923904 -114.3581496991 -0.5295143227 -114.3397481020 -0.4229043453 -114.3210263256 -0.3167830533 -114.3035453454 -0.2109336955 -114.2891415669 -0.1053617775 -114.2796891463 0.0000000000 -114.2764517356 0.1053617775 -114.2794184583 0.1631405427 -114.2831676864 0.2269320751 -114.2884521601 0.3023272071 -114.2954923296 0.4067748953 -114.3053342398 0.5106733533 -114.3141313461 0.6143364762 -114.3211362025 0.7177580126 -114.3260565116 0.8218284946 -114.3287780299 0.9256951678 -114.3293002609 0.9493336838 -114.3294819137 0.9505173958 -114.3294821982 0.9506511211 -114.3294822006 IRC following along both forward and backward directions were finished IRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCI Normal termination of the GRRM Program Ver. 23-3123 at Hokkaido Univ..... NUMBER OF SINGLE POINT CALCULATIONS : 0 NUMBER OF FORCE CALCULATIONS : 27 NUMBER OF HESSIAN CALCULATIONS : 5 NUMBER OF MICROITERATIONS : 0 TOTAL ELAPSED TIME : 40.0 SEC.