I'm trying to run a frequency calculation for TiO3H2, using the following input file (I'm using the Stuttgart/Cologne non-relativistic pseudopotential for Ti, aug-cc-pVDZ for H and O):

$molecule
0 1
Ti
O 1 1.609257
O 1 1.828998 2 117.857774
H 3 0.959229 1 129.757797 2 -0.000000 0
O 1 1.828998 2 117.857774 3 -180.000000 0
H 5 0.959229 1 129.757797 2 -0.000000 0
$end

$rem
JOBTYPE freq
METHOD wb97xd
ECP gen
BASIS gen
MEM_STATIC 2000
$end

$basis
O 0
aug-cc-pVDZ
****
H 0
aug-cc-pVDZ
****
! ECP10MDF_GUESS: Startorbitale fuer ECP10MDF mit Basis ECP10MDF
Ti 0
S 8 1.00
10.7803650 0.714085
9.7170130 -0.805220
4.5077550 -0.288819
1.2467080 0.702675
0.5087070 0.532421
0.0734380 0.012860
0.0300480 -0.006106
0.0100000 0.001502
S 8 1.00
10.7803650 0.189496
9.7170130 -0.215506
4.5077550 -0.078811
1.2467080 0.235656
0.5087070 0.297121
0.0734380 -0.774447
0.0300480 -0.347909
0.0100000 -0.024579
P 7 1.00
17.5663810 0.009024
7.7058440 -0.107165
3.3291380 0.130400
1.3081040 0.613345
0.4544820 0.404028
0.0717720 0.012965
0.0237840 -0.002707
D 6 1.00
19.5191940 0.031240
5.8646130 0.150375
1.9280380 0.376797
0.6065630 0.515943
0.1639610 0.277509
0.0500000 0.000161
****
$end

$ecp
Ti 0
ECP10MHF 3 10
F-Komponente
1
2 1.000000 0.000000
S-F
2
2 13.010000 159.469950
2 5.862000 18.427800
P-F
2
2 12.460000 96.143072
2 5.217000 10.164515
D-F
2
2 15.350000 -17.419684
2 4.980000 -0.606920
****
$end


The input geometry is already optimized at the same level of theory. The output I get looks fine in that it doesn't throw out an error message, but I'm only getting 11 frequencies!

 Mode:                 1                      2                      3
Frequency: 200.72 240.52 534.94
Force Cnst: 0.1253 0.1586 0.1937
Red. Mass: 5.2800 4.6536 1.1492
IR Active: YES YES YES
IR Intens: 2.271 17.045 0.000
Raman Active: YES YES YES
X Y Z X Y Z X Y Z
O -0.223 0.000 0.233 -0.040 -0.000 -0.165 0.000 -0.069 0.000
O 0.000 0.000 -0.151 0.396 -0.000 -0.000 -0.000 -0.000 0.000
H -0.070 0.000 0.609 -0.209 -0.000 -0.587 0.000 0.704 0.000
Ti -0.000 -0.000 -0.131 -0.097 0.000 0.000 0.000 0.000 0.000
O 0.223 0.000 0.233 -0.040 -0.000 0.165 -0.000 0.069 -0.000
H 0.070 0.000 0.609 -0.209 -0.000 0.587 -0.000 -0.704 0.000
TransDip -0.000 -0.000 0.048 -0.132 0.000 0.000 -0.000 0.000 0.000

Mode: 4 5 6
Frequency: 544.93 556.17 557.83
Force Cnst: 0.2009 0.2521 0.2167
Red. Mass: 1.1484 1.3832 1.1819
IR Active: YES YES YES
IR Intens: 108.388 114.818 288.100
Raman Active: YES YES YES
X Y Z X Y Z X Y Z
O 0.028 -0.000 -0.060 0.037 0.000 0.101 0.000 -0.063 0.000
O 0.000 -0.000 0.021 -0.046 0.000 -0.000 -0.000 -0.040 -0.000
H 0.301 0.000 0.636 -0.258 -0.000 -0.649 -0.000 0.703 -0.000
Ti -0.000 0.000 0.006 0.002 -0.000 0.000 0.000 0.026 -0.000
O -0.028 -0.000 -0.060 0.037 0.000 -0.101 0.000 -0.063 -0.000
H -0.301 0.000 0.636 -0.258 -0.000 0.649 -0.000 0.703 0.000
TransDip 0.000 0.000 0.333 -0.343 -0.000 0.000 -0.000 0.544 -0.000

Mode: 7 8 9
Frequency: 716.53 819.58 1060.77
Force Cnst: 3.6670 3.3388 12.7665
Red. Mass: 12.1227 8.4364 19.2566
IR Active: YES YES YES
IR Intens: 82.376 330.934 326.542
Raman Active: YES YES YES
X Y Z X Y Z X Y Z
O 0.487 -0.000 0.296 -0.342 -0.000 -0.119 0.010 -0.000 0.042
O -0.000 -0.000 -0.182 -0.069 -0.000 0.000 0.000 -0.000 0.930
H 0.386 0.000 0.010 -0.441 -0.000 -0.367 -0.046 0.000 -0.090
Ti -0.000 0.000 -0.137 0.270 0.000 -0.000 -0.000 0.000 -0.334
O -0.487 -0.000 0.296 -0.342 -0.000 0.119 -0.010 -0.000 0.042
H -0.386 0.000 0.010 -0.441 -0.000 0.367 0.046 0.000 -0.090
TransDip -0.000 0.000 -0.291 0.583 0.000 -0.000 -0.000 0.000 -0.579

Mode: 10 11
Frequency: 3963.59 3967.46
Force Cnst: 9.8736 9.8979
Red. Mass: 1.0667 1.0673
IR Active: YES YES
IR Intens: 305.366 0.010
Raman Active: YES YES
X Y Z X Y Z X Y Z
O -0.041 -0.000 0.016 -0.042 -0.000 0.016
O 0.000 -0.000 0.000 0.000 -0.000 0.001
H 0.656 -0.000 -0.259 0.657 -0.000 -0.259
Ti -0.000 0.000 -0.000 -0.000 0.000 0.000
O -0.041 -0.000 -0.016 0.042 -0.000 0.016
H 0.656 -0.000 0.259 -0.657 -0.000 -0.259
TransDip 0.560 0.000 -0.000 0.000 0.000 0.003


Q-Chem seems to know that the molecule is definitely not linear (it correctly identifies the point group), and definitely has 6 atoms. This exact method has worked for the anion of the same structure, as well as the anion and neutral states of a lower-symmetry isomer (Cs, whereas the above file is for a C2v structure). Does anyone have any suggestions on how to fix this?