An input file for formaldehyde is:
# IRC/MP2/6-31G
0 1
C 0.103141482125 -0.089471170303 -0.744309314740
O 0.056571082690 0.029418293385 0.627501796077
H 0.100396419903 1.017340954772 -0.004850351933
H 0.093178878394 -1.143115715305 -1.097224653080
Structures at each IRC step will be printed in xxx.log file, and an energy profile along the IRC will be printed at the bottom of xxx.log file as:
IRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCI
INITIAL STRUCTURE
C 0.103141482125 -0.089471170303 -0.744309314740
O 0.056571082690 0.029418293385 0.627501796077
H 0.100396419903 1.017340954772 -0.004850351933
H 0.093178878394 -1.143115715305 -1.097224653080
ENERGY = -113.869692001305
Spin(**2) = 0.000000000000
GRADIENT VECTOR
-0.000000024157
-0.000000422900
0.000009001216
0.000000525760
0.000004508664
-0.000010654517
-0.000000361145
-0.000002967088
0.000003422544
-0.000000140458
-0.000001118676
-0.000001769244
HESSIAN MATRIX
0.040351304
0.005945804 0.382374799
-0.010301374 0.039111369 0.350992124
0.005777324 0.004207945 0.018134794 0.001393253
-0.003292497 0.050050601 0.118121127 -0.001771903 0.023007423
0.013642984 -0.091354982 -0.429396895 -0.012024532 0.062676425
-0.022730340 -0.004697189 -0.006883921 -0.003535441 0.002083598
0.000358381 -0.128377425 -0.073187026 -0.003665254 -0.097169020
-0.003856444 0.068011505 0.125549064 -0.004898633 -0.114208301
-0.023398288 -0.005456560 -0.000949499 -0.003635136 0.002980802
-0.003011688 -0.304047975 -0.084045470 0.001229212 0.024110995
0.000514834 -0.015767892 -0.047144292 -0.001211629 -0.066589250
0.374352688
-0.001456051 0.012958628
0.046348823 0.003612211 0.222462955
0.064792873 0.006869977 0.024477325 &nbnbsp;-0.164083306
-0.000162401 0.013307153 -0.000305338 0.001885100 0.013726271
-0.017670266 -0.000998620 0.003083490 0.021719471 0.002781096
-0.009748665 0.001469995 0.002360877 -0.026258631 -0.000773200
0.276853490
0.079996265 0.083151589
NORMAL MODE EIGENVALUE : N_MODE = 6
-0.187090565 0.029943247 0.053551321 0.071864166 0.230655855
0.332096503
FREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQF
Geometry (Origin = Center of Mass, Axes = Principal Axis), SYMMETRY = Cs
C -0.743386251927 0.077323351219 -0.000000450407
O 0.626835275220 -0.066420159875 -0.000000053687
H 0.192369806904 1.024002162433 0.000003077906
H -1.289327760288 -0.890541921512 0.000003137075
0 1 2
Freq. : -2223.46464899 889.51593077 1189.56829337
Red. M : 1.09917879 1.12427415 6.38019722
C - x : 0.0632238897 0.0000007987 -0.4919999104
C - y : 0.0298595487 -0.0000001743 0.0241176381
C - z : 0.0000001883 0.1019436039 0.0000007237
O - x : 0.0188109376 -0.0000005155 0.4247396033
O - y : -0.0464322187 0.0000000359 -0.0098114520
O - z : -0.0000001953 0.0121514310 0.0000000824
H - x : -0.9496551476 0.0000007116 -0.2219760342
H - y : 0.2527033599 0.0000026081 -0.2685754781
H - z : 0.0000007548 -0.6966424305 -0.0000051890
H - x : -0.1016841058 -0.0000020398 -0.6607910504
H - y : 0.1286771154 -0.0000011033 0.1371257558
H - z : 0.0000001025 -0.7100346247 -0.0000047349
3 4 5
Freq. : 1378.03573735 2468.80351786 2962.35046475
Red. M : 1.27142227 1.04103962 1.09888176
C - x : -0.0827437385 -0.0293082071 -0.0452782210
C - y : 0.1110111645 -0.0235973825 -0.0787667854
C - z : 0.0000000151 -0.0000001742 0.0000002058
O - x : 0.0141054678 0.0136163151 0.0009755605
O - y : -0.0576993778 -0.0315023059 -0.0045442924
O - z : 0.0000002106 -0.0000000909 -0.0000000195
H - x : -0.1216493877 0.2377024475 0.0437452891
H - y : 0.0209904913 0.9494771354 0.1518060391
H - z : -0.0000024814 0.0000030001 0.0000007674
H - x : nbsp; 0.8830008971 -0.1048354479 0.4798918794
H - y : -0.4270504118 -0.1685426888 0.8581777987
H - z : -0.0000010418 0.0000005171 -0.0000029083
Thermochemistry at 298.150 K, 1.000 Atm
E(el) = -113.869692001305
ZPVE = 0.020248977326
Enthalpie(0K) = -113.849443023979
E(tr) = 0.001416284860
E(rot) = 0.001416284860
E(vib) = 0.020330939073
H-E(el) = 0.024107698699
Enthalpie = -113.845584302606
S(el) = 0.000000000000
S(tr) = 0.000057577109
S(rot) = 0.000028276555 (Symmetry number = 1)
S(vib) = 0.000000332485
G-E(el) = -0.001588701568
Free Energy = -113.871280702873
FREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQF
IRC FOLLOWING (FORWARD) STARTING FROM FIRST-ORDER SADDLE
=========================================================================
# STEP 1
C 0.103028085119 -0.085340535298 -0.738668966846
O 0.056383507441 0.025217427197 0.630224949008
H 0.104049745482 1.024127408719 -0.102817877823
H 0.093852706865 -1.132414137723 -1.109634196449
ENERGY = -113.873384599764
Spin(**2) = 0.000000000000
︙
# STEP 21
C 0.100504322693 -0.023386275068 -0.631101059224
O 0.055456534389 -0.025246890412 0.625896472794
H 0.141283759016 0.911344833498 -1.210175776700
H 0.101380435218 -0.956404983749 -1.214372886895
ENERGY = -114.028691240850
Spin(**2) = 0.000000000000
EQ EXIST WITHIN STEPSIZE, OPTIMIZATION CARRIED OUT
OPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTO
# ITR. 0
C 0.100504322693 -0.023386275068 -0.631101059224
O 0.055456534389 -0.025246890412 0.625896472794
H 0.141283759016 0.911344833498 -1.210175776700
H 0.101380435218 -0.956404983749 -1.214372886895
Item Value Threshold
ENERGY -114.028691240850
Spin(**2) 0.000000000000
LAMDA 0.000000063584
TRUST RADII 0.100000000000
STEP RADII 0.000047785936
Maximum Force 0.000050770290 0.000060000000
RMS Force 0.000027505608 0.000040000000
Maximum Displacement 0.000024120053 0.000300000000
RMS Displacement 0.000010307382 0.000200000000
NORMAL MODE EIGENVALUE : N_MODE = 6
0.148193818 0.168919750 0.224649127 0.418474712 0.904677996
1.340937486
=========================================================================
Optimized structure, SYMMETRY = C2v
C 0.100504322693 -0.023386275068 -0.631101059224
O 0.055456534389 -0.025246890412 0.625896472794
H 0.141283759016 0.911344833498 -1.210175776700
H 0.101380435218 -0.956404983749 -1.214372886895
ENERGY = -114.028691240763
Spin(**2) = 0.000000000000
GRADIENT VECTOR
-0.000000500549
0.000004354894
0.000016588539
0.000000916488
-0.000000019612
-0.000025608022
-0.000000501429
-0.000013714672
0.000005789830
0.000000085489
0.000009379390
0.000003229653
HESSIAN MATRIX
0.169756512
0.009550010 0.614106494
-0.023165542 0.000033121 0.815718010
-0.054051665 -0.000999843 0.019275789 0.017716164
-0.000999808 -0.098803483 0.000694070 0.001150211 0.069081396
0.019275811 0.000695036 -0.591265725 -0.023302817 -0.000845378
-0.057995152 -0.007641340 0.003942599 0.018134068 -0.001410355
-0.007641758 -0.257935005 0.093491322 -0.000320940 0.014795945
0.003942347 0.093479621 -0.111806734 0.002808784 0.037325309
-0.057709695 -0.000908828 -0.000052846 0.018201433 0.001259952
-0.000908444 -0.257368006 -0.094218513 0.000170572 0.014926142
-0.000052616 -0.094207779 -0.112645551 0.001218244 -0.037174001
0.667160505
0.002156311 0.020164425
0.006899694 0.009348001 0.262740515
-0.037848378 -0.006799391 -0.115525039 0.140426260
0.001870695 0.019696660 -0.001385303 0.000048260 0.019811602
-0.006749353 -0.000296306 -0.019601454 -0.015279891 0.001034178
-0.038046402 0.000700481 0.015134023 0.009228852 -0.001866109
0.262043318
0.116247757 0.141463102
NORMAL MODE EIGENVALUE : N_MODE = 6
0.054257728 0.062343410 0.086924622 0.106829254 0.345135492
0.365030295
Minimum point was found
OPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTO
FREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQF
Geometry (Origin = Center of Mass, Axes = Principal Axis), SYMMETRY = C2v
C -0.631321075677 -0.000000899935 0.000000000023
O 0.626484776042 0.000000350130 -0.000000000005
H -1.212865930561 -0.934087789858 -0.000000000093
H -1.212870201532 0.934092948399 -0.000000000093
0 1 2
Freq. : 1197.38850868 1283.51089928 1515.56892105
Red. M : 1.35384534 1.32304295 2.70560627
C - x : 0.0000000123 0.0000009602 -0.2454947868
C - y : 0.0000000005 -0.1444315199 -0.0000006630
C - z : 0.1709853472 0.0000000006 0.0000000142
O - x : -0.0000000118 -0.0000007191 0.2628307562
O - y : -0.0000000003 0.0757143997 0.0000003288
O - z : -0.0405581353 -0.0000000001 -0.0000000034
H - x : 0.0000000227 -0.6477669416 -0.6241279342
H - y : -0.0000000035 0.2590395960 0.2139963082
H - z : -0.6961061224 -0.0000000025 -0.0000000577
H - x : 0.0000000180 0.6477669205 -0.6241225285
H - y : 0.0000000015 0.2590393013 -0.2139936319
H - z : -0.6961000754 -0.0000000026 -0.0000000577
3 4 5
Freq. : 1680.15513649 3019.94544099 3105.76606504
Red. M : 1.49143970 1.04499516 1.11839320
C - x : -0.1911579084 0.0581506581 0.0000277235
C - y : -0.0000002863 -0.0000438872 0.1002935982
C - z : 0.0000000022 0.0000000003 -0.0000000000
O - x : 0.0739442980 0.0000709848 -0.0000001218
O - y : 0.0000004662 -0.0000000252 0.0000126438
O - z : -0.0000000005 -0.0000000001 0.0000000000
H - x : 0.5512649709 -0.3465950757 -0.3720981827
H - y : -0.4184511583 -0.6146107574 -0.5974768167
H - z : -0.0000000089 -0.0000000013 -0.0000000000
H - x : 0.5512698264 -0.3469214279 0.3717700164
H - y : 0.4184471691 0.6151337149 -0.5969025416
H - z : -0.0000000089 -0.0000000013 0.0000000001
Thermochemistry at 298.150 K, 1.000 Atm
E(el) = -114.028691240763
ZPVE = 0.026887696615
Enthalpie(0K) = -114.001803544148
E(tr) = 0.001416284860
E(rot) = 0.001416284860
E(vib) = 0.026923646522
H-E(el) = 0.030700406148
Enthalpie = -113.997990834615
S(el) = 0.000000000000
S(tr) = 0.000057577109
S(rot) = 0.000025730134 (Symmetry number = 2)
S(vib) = 0.000000139502
G-E(el) = 0.005820759127
Free Energy = -114.022870481636
FREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQF
IRC FOLLOWING (BACKWARD) STARTING FROM FIRST-ORDER SADDLE
=========================================================================
# STEP 1
C 0.103254879131 -0.093601805308 -0.749949662634
O 0.056758657939 0.033619159573 0.624778643146
H 0.096743094324 1.010554500825 0.093117173957
H 0.092505049923 -1.153817292887 -1.084815109711
ENERGY = -113.873063245012
Spin(**2) = 0.000000000000
︙
# STEP 16
C 0.103570084666 -0.115175623283 -0.771679442529
O 0.058767055518 0.054938013918 0.581450128654
H 0.070669998376 1.006427356103 0.818903839787
H 0.082950320520 -1.231160082631 -0.864214041313
ENERGY = -113.925629057333
Spin(**2) = 0.000000000000
EQ EXIST WITHIN STEPSIZE, OPTIMIZATION CARRIED OUT
OPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTO
# ITR. 0
C 0.103570084666 -0.115175623283 -0.771679442529
O 0.058767055518 0.054938013918 0.581450128654
H 0.070669998376 1.006427356103 0.818903839787
H 0.082950320520 -1.231160082631 -0.864214041313
Item Value Threshold
ENERGY -113.925629057333
Spin(**2) 0.000000000000
LAMDA -0.000000304470
TRUST RADII 0.100000000000
STEP RADII 0.001024427780
Maximum Force nbsp; 0.000602484639 0.000060000000
RMS Force 0.000281230228 0.000040000000
Maximum Displacement 0.000432475206 0.000300000000
RMS Displacement 0.000194404722 0.000200000000
NORMAL MODE EIGENVALUE : N_MODE = 6
0.084697170 0.099067330 0.164633980 0.577059718 0.727961538
0.993397998
︙
# ITR. 2
C 0.103576016264 -0.115182215956 -0.771847468354
O 0.058782503002 0.054956859067 0.581083986141
H 0.070657553521 1.006494477400 0.819260488943
H 0.082941386294 -1.231239456404 -0.864036522131
Item Value Threshold
ENERGY -113.925629165298
Spin(**2) 0.000000000000
LAMDA -0.000000002313
TRUST RADII 0.029999982426
STEP RADII 0.000052831886
Maximum Force 0.000042816810 0.000060000000
RMS Force 0.000018298158 0.000040000000
Maximum Displacement 0.000022222659 0.000300000000
RMS Displacement 0.000009971975 0.000200000000
NORMAL MODE EIGENVALUE : N_MODE = 6
0.088339591 0.105869316 0.165794308 0.584147943 0.729082599
1.049217762
=========================================================================
Optimized structure, SYMMETRY = Cs
C 0.103576016264 -0.115182215956 -0.771847468354
O 0.058782503002 0.054956859067 0.581083986141
H 0.070657553521 1.006494477400 0.819260488943
H 0.082941386294 -1.231239456404 -0.864036522131
ENERGY = -113.925629165397
Spin(**2) = 0.000000000000
GRADIENT VECTOR
0.000000103734
0.000004300264
0.000003691463
0.000000357598
-0.000012827215
-0.000011396668
-0.000000150005
0.000013100243
0.000006457313
-0.000000311326
-0.000004573292
0.000001247893
HESSIAN MATRIX
0.014002577
0.006225179 0.388067639
-0.012943413 0.050543945 0.405174382
0.020502387 -0.001251017 0.012520256 0.033336877
-0.001114976 -0.093879106 -0.037650114 0.005474701 0.541077791
0.012601463 -0.033852280 -0.351243594 -0.011060487 0.151477573
-0.018697604 0.002240269 0.000092389 -0.029433893 -0.006888256
0.000012812 -0.006198154 0.007154042 -0.004823250 -0.438972490
-0.001241516 -0.055053717 -0.017041472 -0.000031306 -0.052936266
-0.015807360 -0.007214431 0.000330768 -0.024405370 0.002528531
-0.005123014 -0.287990379 -0.020047872 0.000599566 -0.008226195
0.001583465 0.038362052 -0.036889316 -0.001428464 -0.060891192
0.432442345
-0.001267947 0.026313739
-0.110610737 0.005030007 0.440481461
-0.060155846 0.000110326 0.107609290 0.087571707
-0.000273029 0.021817758 -0.000219568 0.001162495 0.018394971
-0.007014556 -0.000382019 0.004689183 0.000380693 0.004905468
-0.021042906 0.001065232 -0.004152595 -0.010374390 -0.001220234
0.291527392
0.026681735 0.068306612
NORMAL MODE EIGENVALUE : N_MODE = 6
0.047275566 0.053085914 0.057466266 0.086578130 0.315809734
0.495349930
Minimum point was found
OPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTO
FREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQF
Geometry (Origin = Center of Mass, Axes = Principal Axis), SYMMETRY = Cs
C -0.767265291620 0.123713154956 -0.000000133917
O 0.581323263647 -0.082893216787 -0.000000157214
H 1.070211185428 0.767566366230 0.000002229381
H -1.160536853135 -0.925022203677 0.000001860237
0 1 2
Freq. : 1117.69331613 1184.38782575 1232.28389986
Red. M : 1.07480661 1.84739927 2.13469375
C - x : -0.0000017512 0.1518119808 0.2760904485
C - y : 0.0000001287 -0.0230825985 -0.0509182904
C - z : -0.0460054369 -0.0000008664 0.0000000548
O - x : 0.0000018129 -0.1883392246 -0.1318275544
O - y : -0.0000002963 0.0570422291 0.0013567091
O - z : -0.0540088258 -0.0000005618 -0.0000003626
H - x : -0.0000041876 0.6447503655 -0.6891748615
H - y : 0.0000012842 -0.4478419002 0.3228095367
H - z : 0.7658764430 0.0000099752 0.0000032185
H - x : -0.0000037338 0.5367305563 -0.5059878560
H - y : 0.0000018869 -0.1826191255 0.2619338659
H - z : 0.6390616720 0.0000092572 0.0000018847
3 4 5
Freq. : 1512.54528897 2888.79711344 3617.93148889
Red. M : 1.20221727 1.08448053 1.06563854
C - x : 0.0077288210 0.0306005210 -0.0006439931
C - y : 0.0964745130 0.0776666072 0.0044837126
C - z : -0.0000000516 -0.0000001298 -0.0000000105
O - x : -0.0222944579 -0.0006527808 0.0331607415
O - y : -0.0748558282 -0.0018303852 0.0523724153
O - z : -0.0000000524 0.0000000106 0.0000001402
H - x : -0.5224690807 0.0071472822 -0.5151956999
H - y : 0.2384046237 0.0324564921 -0.8542718409
H - z : 0.0000009092 -0.0000001737 -0.0000022694
H - x : 0.7842725591 -0.3611423377 -0.0034214163
H - y : -0.1990938070 -0.9281699382 -0.0303031924
H - z : 0.0000005370 0.0000015514 0.0000001697
Thermochemistry at 298.150 K, 1.000 Atm
E(el) = -113.925629165397
ZPVE = 0.026321125369
Enthalpie(0K) = -113.899308040028
E(tr) = 0.001416284860
E(rot) = 0.001416284860
E(vib) = 0.026381736998
H-E(el) = 0.030158496624
Enthalpie = -113.895470668773
S(el) = 0.000000000000
S(tr) = 0.000057577109
S(rot) = 0.000028113678 (Symmetry number = 1)
S(vib) = 0.000000238187
G-E(el) = 0.004538773146
Free Energy = -113.921090392251
FREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQF
=========================================================================
Energy profile along IRC
Length (A amu1/2) Energy (Hartree)
-1.3936510311 -114.0286912408
-1.3936510311 -114.0286912408
-1.3861868737 -114.0286763833
-1.3507346146 -114.0285431931
-1.2379028004 -114.0262343917
-1.1362066127 -114.0209165265
-1.0436867689 -114.0133837312
-0.9588261358 -114.0043238248
-0.8803867729 -113.9942645460
-0.8070029889 -113.9835531800
-0.7377625494 -113.9724713958
-0.6721953917 -113.9612837607
-0.6093445354 -113.9501040888
-0.5485348512 -113.9390450893
-0.4893954352 -113.9282485748
-0.4316295129 -113.9178642816
-0.3749511286 -113.9080430984
-0.3191573853 -113.8989470046
-0.2644438488 -113.8907852189
-0.2105292631 -113.8836789173
-0.1574336699 -113.8778132962
-0.1048417279 -113.8733845998
0.0000000000 -113.8696920013
0.1048417279 -113.8730632450
0.1679447790 -113.8776627006
0.2293352182 -113.8832038535
0.2885659457 -113.8890129351
0.3464657543 -113.8947571659
0.4038173568 -113.9002622861
0.4620362088 -113.9054836338
0.5224750819 -113.9103789920
0.5863350737 -113.9148694729
0.6547745991 -113.9188332405
0.7294887232 -113.9221218256
0.8137588260 -113.9245145992
0.9184719651 -113.9255583195
0.9308684600 -113.9256231176
0.9398984727 -113.9256283309
0.9423684427 -113.9256290573
0.9440008020 -113.9256291654
Reverse
Length (A amu1/2) Energy (Hartree)
-0.9440008020 -113.9256291654
-0.9423684427 -113.9256290573
-0.9398984727 -113.9256283309
-0.9308684600 -113.9256231176
-0.9184719651 -113.9255583195
-0.8137588260 -113.9245145992
-0.7294887232 -113.9221218256
-0.6547745991 -113.9188332405
-0.5863350737 -113.9148694729
-0.5224750819 -113.9103789920
-0.4620362088 -113.9054836338
-0.4038173568 -113.9002622861
-0.3464657543 -113.8947571659
-0.2885659457 -113.8890129351
-0.2293352182 -113.8832038535
-0.1679447790 -113.8776627006
-0.1048417279 -113.8730632450
0.0000000000 -113.8696920013
0.1048417279 -113.8733845998
0.1574336699 -113.8778132962
0.2105292631 -113.8836789173
0.2644438488 -113.8907852189
0.3191573853 -113.8989470046
0.3749511286 -113.9080430984
0.4316295129 -113.9178642816
0.4893954352 -113.9282485748
0.5485348512 -113.9390450893
0.6093445354 -113.9501040888
0.6721953917 -113.9612837607
0.7377625494 -113.9724713958
0.8070029889 -113.9835531800
0.8803867729 -113.9942645460
0.9588261358 -114.0043238248
1.0436867689 -114.0133837312
1.1362066127 -114.0209165265
1.2379028004 -114.0262343917
0.6093445354 -113.9501040888
0.6721953917 -113.9612837607
0.7377625494 -113.9724713958
0.8070029889 -113.9835531800
0.8803867729 -113.9942645460
0.9588261358 -114.0043238248
1.0436867689 -114.0133837312
1.1362066127 -114.0209165265
1.2379028004 -114.0262343917
1.3507346146 -114.0285431931
1.3861868737 -114.0286763833
1.3936510311 -114.0286912408
1.3936510311 -114.0286912408
IRC following along both forward and backward directions were finished
IRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCIRCI