I’m trying to calculate the vibrational frequencies of excited state(T1) for my Titanium complex and I couldn’t get rid of the imaginary frequency.
Input
! ID JA_TiBqT1-Me// Project test
! 05/28/2025 16:10:39
$molecule
0 1
Ti1 0.026819224 -0.058231622 -0.442109296
O2 -1.353957434 1.030539195 0.152324116
C3 -2.665929173 1.001320995 -0.016758209
C4 -3.546064945 1.336950725 1.041148975
C5 -4.916614516 1.291033039 0.768104476
H6 -5.598325762 1.529795550 1.578031094
C7 -5.469442951 0.954648807 -0.484379330
C8 -4.579417677 0.647560389 -1.506894963
H9 -4.947984584 0.387061981 -2.501982130
C10 -3.187658821 0.642723949 -1.290896987
C11 -2.312049659 0.348589843 -2.399505723
H12 -2.791340593 0.354960013 -3.392948583
N13 -1.042052899 0.110143426 -2.339490429
C14 -0.293226699 -0.063330061 -3.576261244
H15 0.604875451 0.567900541 -3.497188534
H16 -0.879451523 0.304452973 -4.436272120
O17 1.431057449 1.158428174 -0.529658857
C18 2.743081478 1.042481663 -0.406453580
C19 3.505702442 2.039914021 0.257752250
C20 4.884025232 1.840425528 0.326059503
H21 5.482385507 2.588840588 0.841987141
C22 5.561388444 0.728259272 -0.224693129
C23 4.790662706 -0.228187450 -0.868079039
H24 5.249455281 -1.111351700 -1.312753836
C25 3.387683616 -0.098341819 -0.955497288
C26 2.643130238 -1.110960960 -1.666692650
H27 3.249764972 -1.847893975 -2.219559632
N28 1.356175780 -1.216644989 -1.721872593
C29 0.736547427 -2.191906893 -2.598796593
H30 -0.072705874 -2.670378317 -2.032653983
H31 1.458922382 -2.969903863 -2.900942942
C32 0.143459110 -1.519838354 -3.870837483
C33 -1.056194383 -2.353852260 -4.336668784
H34 -0.761037455 -3.402708338 -4.499215577
H35 -1.464255548 -1.969313308 -5.285087329
H36 -1.859876028 -2.352253840 -3.583583947
C37 1.209325089 -1.449912437 -4.974199573
H38 1.497316253 -2.460112696 -5.303636031
H39 2.116138972 -0.932574176 -4.621455288
H40 0.836623285 -0.901629886 -5.854244071
C41 -0.714380161 -2.474017106 0.830755211
C42 0.375273191 -1.889209825 1.671370331
C43 0.820165183 -2.493922071 2.804404848
H44 1.613065250 -2.053945796 3.410801210
C45 0.231798080 -3.762412257 3.231207391
C46 -0.907283299 -4.382096704 2.345090254
C47 -1.312882843 -3.655241351 1.145273862
H48 -2.105694959 -4.075480640 0.524516305
O49 -0.983288539 -1.710932339 -0.209836008
O50 0.812983968 -0.746748412 1.171769607
O51 0.584165501 -4.357523246 4.232290384
O52 -1.403676918 -5.439704513 2.686824105
C53 7.090770803 0.585144619 -0.114657691
H54 7.412967086 0.539194600 0.931853945
H55 7.442695047 -0.327621944 -0.608736703
H56 7.605457150 1.432617505 -0.581558476
C57 -6.992636146 0.928574881 -0.709773744
H58 -7.237742349 0.912913302 -1.777849639
H59 -7.448405204 0.042454093 -0.253514983
H60 -7.475756775 1.810090681 -0.273158325
C61 -3.016538497 1.735049420 2.431371680
H62 -3.832359475 1.829594094 3.157047840
H63 -2.314280119 0.988601465 2.819644991
H64 -2.491368890 2.696400436 2.398058326
C65 2.840678877 3.284637230 0.874199970
H66 1.969207445 3.601905214 0.290259028
H67 2.499220972 3.089285111 1.897113256
H68 3.536678217 4.130259852 0.914399094
$end
$rem
Job_type opt
Method B3LYP
Basis def2-SVP
DFT_D D3_BJ
Symmetry False
Max_SCF_cycles 3000
Geom_opt_max_cycles 3000
mem_total 2000000
mem_static 2000
CIS_N_Roots 20
CIS_Singlets False
CIS_Triplets True
Set_state_deriv 1
Max_CIS_cycles 3000
$end
@@@
$molecule
read
$end
$rem
Job_type freq
Method B3LYP
Basis def2-SVP
DFT_D D3_BJ
Symmetry False
Max_SCF_cycles 3000
mem_total 1000000
mem_static 2000
CIS_N_Roots 20
CIS_Singlets False
CIS_Triplets True
Set_State_Deriv 1
CPSCF_NSEG 2
$end
Result
