Dear users and developers!
I have encountered a strange problem, for which I have no good explanation. Having optimized an S1-state geometry of bithiophene at the ROKS level of theory I have attempted to perform a harmonic analysis. To my surprise I have found roughly half of the normal modes having imaginary frequencies, some of which are extremely high, so it cannot be put down to some inaccuracies in geometry optimization. Also, the proximity of another singlet state can be quite safely ruled out, as the S2 state is over 0.5 eV higher in energy. I have checked that the ROKS energy in geometry optimization and in the frequency job are the same. What can be the reason of such peculiar and - I think - obviously wrong behavior of Q-Chem can be? I am including the input and output files for geometry optimization and for the harmonic anlysis. I have used the 6.2 version of Q-Chem.
I will be grateful for any assistance.
Yours sincerely
Marcin Andrzejak
input and output files below:
$comment
Optymalizacja 2furan z ROKS
$end
$molecule
0 1
O 1.4274451110 -1.1072345699 -0.0000000000
C 2.7329372678 -0.7250739544 0.0000000000
H 3.4615493923 -1.5278489489 -0.0000000000
C 2.8489683254 0.6555898802 0.0000000000
H 3.7870160845 1.2042609337 0.0000000000
C 1.5640549152 1.1841979200 -0.0000000000
H 1.2533831309 2.2227326131 -0.0000000000
C 0.6837168428 0.0576197541 -0.0000000000
C -0.6837168440 -0.0576197449 -0.0000000000
C -1.5640549103 -1.1841979173 -0.0000000000
C -2.8489683259 -0.6555898851 0.0000000000
C -2.7329372713 0.7250739523 -0.0000000000
O -1.4274451150 1.1072345773 -0.0000000000
H -3.4615494011 1.5278489434 0.0000000000
H -3.7870160816 -1.2042609451 0.0000000000
H -1.2533831205 -2.2227326086 0.0000000000
$end
$rem
jobtype sp
method cam-b3lyp
basis gen
basis2 sto-3g
purecart 11
PRINT_GENERAL_BASIS true
gen_scfman false
SCF_CONVERGENCE 9
MAX_SCF_CYCLES 500
scf_final_print true
MEM_STATIC 2000
CC_MEMORY 80000
XC_GRID 3
$end
$basis
h 0
s 3 1.0
13.010701000 0.19682158000E-01
1.9622572000 0.13796524000
0.44453796000 0.47831935000
s 1 1.0
0.12194962000 1.0000000000
p 1 1.0
0.80000000000 1.0000000000
****
c 0
s 5 1.0
3623.8613000 0.16339191000E-02
544.04621000 0.12521701000E-01
123.74338000 0.62113914000E-01
34.763209000 0.21817729000
10.933333000 0.49800431000
s 1 1.0
3.5744765000 1.0000000000
s 1 1.0
0.57483245000 1.0000000000
s 1 1.0
0.17303640000 1.0000000000
p 3 1.0
9.4432819000 0.37895451000E-01
2.0017986000 0.20818177000
0.54629718000 0.50474166000
p 1 1.0
0.15202684000 1.0000000000
d 1 1.0
0.80000000000 1.0000000000
****
o 0
s 5 1.0
6773.3747000 0.17266130000E-02
1016.7970000 0.13246484000E-01
231.26738000 0.66026157000E-01
65.008454000 0.23528361000
20.499808000 0.54976236000
s 1 1.0
6.7160664000 1.0000000000
s 1 1.0
1.1471572000 1.0000000000
s 1 1.0
0.33423251000 1.0000000000
p 3 1.0
17.694264000 0.43590224000E-01
3.8536027000 0.23178087000
1.0467465000 0.51455969000
p 1 1.0
0.27586043000 1.0000000000
d 1 1.0
1.2000000000 1.0000000000
****
$end
@@@
$molecule
read
$end
$rem
jobtype opt
method cam-b3lyp
basis gen
purecart 11
PRINT_GENERAL_BASIS true
gen_scfman false
SCF_GUESS read
SCF_CONVERGENCE 9
MAX_SCF_CYCLES 500
scf_final_print true
MEM_STATIC 2000
CC_MEMORY 80000
XC_GRID 3
ROKS True
$end
$basis
h 0
s 3 1.0
13.010701000 0.19682158000E-01
1.9622572000 0.13796524000
0.44453796000 0.47831935000
s 1 1.0
0.12194962000 1.0000000000
p 1 1.0
0.80000000000 1.0000000000
****
c 0
s 5 1.0
3623.8613000 0.16339191000E-02
544.04621000 0.12521701000E-01
123.74338000 0.62113914000E-01
34.763209000 0.21817729000
10.933333000 0.49800431000
s 1 1.0
3.5744765000 1.0000000000
s 1 1.0
0.57483245000 1.0000000000
s 1 1.0
0.17303640000 1.0000000000
p 3 1.0
9.4432819000 0.37895451000E-01
2.0017986000 0.20818177000
0.54629718000 0.50474166000
p 1 1.0
0.15202684000 1.0000000000
d 1 1.0
0.80000000000 1.0000000000
****
o 0
s 5 1.0
6773.3747000 0.17266130000E-02
1016.7970000 0.13246484000E-01
231.26738000 0.66026157000E-01
65.008454000 0.23528361000
20.499808000 0.54976236000
s 1 1.0
6.7160664000 1.0000000000
s 1 1.0
1.1471572000 1.0000000000
s 1 1.0
0.33423251000 1.0000000000
p 3 1.0
17.694264000 0.43590224000E-01
3.8536027000 0.23178087000
1.0467465000 0.51455969000
p 1 1.0
0.27586043000 1.0000000000
d 1 1.0
1.2000000000 1.0000000000
****
$end
the final lines of the output:
Step 3 :
Energy is -458.4565336781
Maximum Tolerance Converged?
Gradient 7.48748196e-05 3.00000000e-04 true
Displacement 8.35080390e-04 1.20000000e-03 true
Energy change 7.19011211e-07 1.00000000e-06 true
Optimization Converged in 3 cycles
*****************************************************
End of BFGS Algorithm
*****************************************************
----------------------------------
Verification of Optimization
----------------------------------
Eigenvalues of Hessian in Optimization Verification
0.10000000 0.10000000 0.10000000 0.10000000 0.10000000
0.10000000 0.10000000 0.10000000 0.10000000 0.10000000
0.10000000 0.10000000 0.10000000 0.17877657 0.19594253
0.20000000 0.20000000 0.20000000 0.20000000 0.20000000
0.20000000 0.20000000 0.20000000 0.20696839 0.28209028
0.33935010 0.42749176 0.43752901 0.44184088 0.45200120
0.49402701 0.50000000 0.50000000 0.50000000 0.50000000
0.50000000 0.50000000 0.50000000 0.50000000 0.50000000
0.50943943 0.58595461
Found a minimum
---------------------------------
End of Verification
---------------------------------
Final energy is -458.456533678090
******************************
** OPTIMIZATION CONVERGED **
******************************
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 O 1.4257558771 -1.1080485761 0.0000000000
2 C 2.7341639380 -0.7264420477 0.0000000000
3 H 3.4631673265 -1.5278473312 0.0000000000
4 C 2.8485451386 0.6509188829 -0.0000000000
5 H 3.7862593442 1.1990136347 -0.0000000000
6 C 1.5627333612 1.1817056687 -0.0000000000
7 H 1.2521855246 2.2193917599 -0.0000000000
8 C 0.6846930428 0.0571388846 0.0000000000
9 C -0.6846930421 -0.0571388849 0.0000000000
10 C -1.5627333611 -1.1817056695 -0.0000000000
11 C -2.8485451394 -0.6509188846 0.0000000000
12 C -2.7341639391 0.7264420473 0.0000000000
13 O -1.4257558764 1.1080485777 0.0000000000
14 H -3.4631673283 1.5278473317 0.0000000000
15 H -3.7862593450 -1.1990136372 0.0000000000
16 H -1.2521855242 -2.2193917606 -0.0000000000
----------------------------------------------------------------
Molecular Point Group C2h NOp = 4
Largest Abelian Subgroup C2h NOp = 4
Nuclear Repulsion Energy = 479.85372995 hartrees
There are 35 alpha and 35 beta electrons
Z-matrix Print:
$molecule
0 1
O
C 1 1.362922
H 2 1.083373 1 116.031721
C 1 1.380882 2 106.196786 3 180.000000 0
C 4 1.374146 1 117.686103 2 180.000000 0
O 5 1.380882 4 117.686103 1 180.000000 0
C 6 1.362922 5 106.196786 4 -180.000000 0
H 7 1.083373 6 116.031721 5 -180.000000 0
C 2 1.382102 1 111.006864 3 180.000000 0
H 9 1.086147 2 125.053485 1 -180.000000 0
C 7 1.382102 6 111.006864 5 -0.000000 0
H 11 1.086147 7 125.053485 6 -180.000000 0
C 9 1.391060 2 107.683812 1 0.000000 0
H 13 1.083159 9 129.091815 2 180.000000 0
C 11 1.391060 7 107.683812 6 -0.000000 0
H 15 1.083159 11 129.091815 7 -180.000000 0
$end
-----------------------------------------------------------------------
END OF GEOMETRY OPTIMIZER USING LIBOPT3
-----------------------------------------------------------------------
input for the frequencies:
$comment
Optymalizacja 2furan z ROKS
$end
$molecule
0 1
O 1.4257558771 -1.1080485761 0.0000000000
C 2.7341639380 -0.7264420477 0.0000000000
H 3.4631673265 -1.5278473312 0.0000000000
C 2.8485451386 0.6509188829 -0.0000000000
H 3.7862593442 1.1990136347 -0.0000000000
C 1.5627333612 1.1817056687 -0.0000000000
H 1.2521855246 2.2193917599 -0.0000000000
C 0.6846930428 0.0571388846 0.0000000000
C -0.6846930421 -0.0571388849 0.0000000000
C -1.5627333611 -1.1817056695 -0.0000000000
C -2.8485451394 -0.6509188846 0.0000000000
C -2.7341639391 0.7264420473 0.0000000000
O -1.4257558764 1.1080485777 0.0000000000
H -3.4631673283 1.5278473317 0.0000000000
H -3.7862593450 -1.1990136372 0.0000000000
H -1.2521855242 -2.2193917606 -0.0000000000
$end
$rem
jobtype sp
method cam-b3lyp
basis gen
basis2 sto-3g
purecart 11
PRINT_GENERAL_BASIS true
gen_scfman false
SCF_CONVERGENCE 9
MAX_SCF_CYCLES 500
scf_final_print true
MEM_STATIC 2000
MEM_TOTAL 20000
XC_GRID 3
$end
$basis
h 0
s 3 1.0
13.010701000 0.19682158000E-01
1.9622572000 0.13796524000
0.44453796000 0.47831935000
s 1 1.0
0.12194962000 1.0000000000
p 1 1.0
0.80000000000 1.0000000000
****
c 0
s 5 1.0
3623.8613000 0.16339191000E-02
544.04621000 0.12521701000E-01
123.74338000 0.62113914000E-01
34.763209000 0.21817729000
10.933333000 0.49800431000
s 1 1.0
3.5744765000 1.0000000000
s 1 1.0
0.57483245000 1.0000000000
s 1 1.0
0.17303640000 1.0000000000
p 3 1.0
9.4432819000 0.37895451000E-01
2.0017986000 0.20818177000
0.54629718000 0.50474166000
p 1 1.0
0.15202684000 1.0000000000
d 1 1.0
0.80000000000 1.0000000000
****
o 0
s 5 1.0
6773.3747000 0.17266130000E-02
1016.7970000 0.13246484000E-01
231.26738000 0.66026157000E-01
65.008454000 0.23528361000
20.499808000 0.54976236000
s 1 1.0
6.7160664000 1.0000000000
s 1 1.0
1.1471572000 1.0000000000
s 1 1.0
0.33423251000 1.0000000000
p 3 1.0
17.694264000 0.43590224000E-01
3.8536027000 0.23178087000
1.0467465000 0.51455969000
p 1 1.0
0.27586043000 1.0000000000
d 1 1.0
1.2000000000 1.0000000000
****
$end
@@@
$molecule
read
$end
$rem
jobtype freq
method cam-b3lyp
basis gen
purecart 11
PRINT_GENERAL_BASIS true
gen_scfman false
SCF_GUESS read
SCF_CONVERGENCE 9
MAX_SCF_CYCLES 500
scf_final_print true
MEM_STATIC 2000
MEM_TOTAL 20000
XC_GRID 3
IQMOL_FCHK True
ROKS True
$end
$basis
h 0
s 3 1.0
13.010701000 0.19682158000E-01
1.9622572000 0.13796524000
0.44453796000 0.47831935000
s 1 1.0
0.12194962000 1.0000000000
p 1 1.0
0.80000000000 1.0000000000
****
c 0
s 5 1.0
3623.8613000 0.16339191000E-02
544.04621000 0.12521701000E-01
123.74338000 0.62113914000E-01
34.763209000 0.21817729000
10.933333000 0.49800431000
s 1 1.0
3.5744765000 1.0000000000
s 1 1.0
0.57483245000 1.0000000000
s 1 1.0
0.17303640000 1.0000000000
p 3 1.0
9.4432819000 0.37895451000E-01
2.0017986000 0.20818177000
0.54629718000 0.50474166000
p 1 1.0
0.15202684000 1.0000000000
d 1 1.0
0.80000000000 1.0000000000
****
o 0
s 5 1.0
6773.3747000 0.17266130000E-02
1016.7970000 0.13246484000E-01
231.26738000 0.66026157000E-01
65.008454000 0.23528361000
20.499808000 0.54976236000
s 1 1.0
6.7160664000 1.0000000000
s 1 1.0
1.1471572000 1.0000000000
s 1 1.0
0.33423251000 1.0000000000
p 3 1.0
17.694264000 0.43590224000E-01
3.8536027000 0.23178087000
1.0467465000 0.51455969000
p 1 1.0
0.27586043000 1.0000000000
d 1 1.0
1.2000000000 1.0000000000
****
$end
output of the frequency job (edited to reduce the number of lines)
A cutoff of 1.0D-13 yielded 3336 shell pairs
There are 14316 function pairs ( 15929 Cartesian)
Smallest overlap matrix eigenvalue = 7.51E-04
Guess MOs from SCF MO coefficient file
Reading MOs from coefficient file
Reading MOs from coefficient file
Long-range K will be added via erf
Coulomb attenuation parameter = 0.33 bohr**(-1)
A restricted hybrid HF-DFT SCF calculation will be
performed using Pulay DIIS extrapolation
Exchange: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF
Correlation: 0.1900 VWN5 + 0.8100 LYP
Using SG-3 standard quadrature grid
SCF converges when DIIS error is below 1.0E-09
Using Q-Chem read-in guess as SCF_GUESS READ specified.
ROKS singly occupied orbitals: (34,35)
using 24 threads for integral computing
-------------------------------------------------------
OpenMP Integral computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
Building long-range K (w = 3.300e-01)
Building long-range K (w = 3.300e-01)
Timing for roks_project_singlet(): 0.36 sec.
Timing for roks_build(): 24.64 sec.
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -458.4481306440 7.87E-04
Det[Ca.S.C0] = 0.995458
Det[Cb.S.C0] = 0.000000
<S1|S0> = 0.000000
Building long-range K (w = 3.300e-01)
Building long-range K (w = 3.300e-01)
Timing for roks_project_singlet(): 0.35 sec.
Timing for roks_build(): 24.53 sec.
2 -458.4540951127 5.61E-04
Det[Ca.S.C0] = -0.994747
Det[Cb.S.C0] = -0.000000
<S1|S0> = 0.000000
Cut...
16 -458.4565336906 7.28E-09
Det[Ca.S.C0] = 0.991229
Det[Cb.S.C0] = -0.000000
<S1|S0> = -0.000000
Building long-range K (w = 3.300e-01)
Building long-range K (w = 3.300e-01)
Timing for roks_project_singlet(): 0.36 sec.
Timing for roks_build(): 22.57 sec.
17 -458.4565336906 1.33E-09
Det[Ca.S.C0] = 0.991229
Det[Cb.S.C0] = 0.000000
<S1|S0> = 0.000000
Building long-range K (w = 3.300e-01)
Building long-range K (w = 3.300e-01)
Timing for roks_project_singlet(): 0.35 sec.
Timing for roks_build(): 22.55 sec.
18 -458.4565336906 4.64E-10 Convergence criterion met
---------------------------------------
One-Electron Energy = -1573.1361339905
Total Coulomb Energy = 697.3605814107
Alpha Exchange Energy = -8.2436119039
Beta Exchange Energy = -8.6091182097
DFT Exchange Energy = -42.8503335975
DFT Correlation Energy = -2.8316474459
Nuclear Repu. Energy = 479.8537300462
Nuclear Attr. Energy = -2028.5041096526
Kinetic Energy = 455.3679756621
Det[Ca.S.C0] = -0.991229
Det[Cb.S.C0] = 0.000000
<S1|S0> = -0.000000
SCF time: CPU 472.33 s wall 21.89 s
Final Alpha MO Eigenvalues
1 2 3 4 5 6
1 -19.2734544 -19.2734143 -10.3220316 -10.3215988 -10.3196735 -10.3196615
Cut...
SCF energy = -458.45653369
Total energy = -458.45653369
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-19.2735 -19.2734 -10.3220 -10.3216 -10.3197 -10.3197 -10.2699 -10.2699
-10.2627 -10.2626 -1.1953 -1.1879 -0.8923 -0.8902 -0.8748 -0.7910
-0.6922 -0.6892 -0.6511 -0.6266 -0.6206 -0.5700 -0.5394 -0.5144
-0.5083 -0.4961 -0.4782 -0.4729 -0.4647 -0.4461 -0.4339 -0.3523
-0.3492 -0.3237 -0.1130
-- Virtual --
-0.0541 0.0388 0.0553 0.0629 0.0637 0.0732 0.0777 0.0835
0.0842 0.0844 0.0929 0.1142 0.1294 0.1479 0.1495 0.1623
0.2005 0.2023 0.2104 0.2258 0.2260 0.2573 0.2577 0.2600
0.2685 0.2723 0.2763 0.2854 0.2863 0.2921 0.2953 0.2982
0.3042 0.3121 0.3237 0.3316 0.3346 0.3532 0.3641 0.3668
0.3708 0.3798 0.3827 0.3934 0.4072 0.4408 0.4523 0.4685
0.4821 0.5008 0.5099 0.5276 0.5292 0.5315 0.5371 0.5453
0.5654 0.5830 0.6001 0.6133 0.6404 0.6444 0.6657 0.6662
0.6693 0.6823 0.6954 0.7110 0.7262 0.7505 0.7602 0.7804
0.8018 0.8122 0.8325 0.8347 0.8358 0.8537 0.8690 0.8786
0.8789 0.8967 0.9293 0.9470 0.9657 0.9728 0.9762 0.9799
0.9978 1.0007 1.0024 1.0134 1.0135 1.0277 1.0382 1.0746
1.0874 1.1160 1.1176 1.1287 1.1336 1.1643 1.1707 1.1722
1.1763 1.1988 1.2121 1.2233 1.2245 1.2291 1.2715 1.2938
1.3385 1.3497 1.3794 1.3866 1.3916 1.4022 1.4060 1.4321
1.4751 1.4914 1.5020 1.5197 1.5281 1.5495 1.5540 1.6323
1.6471 1.6876 1.7542 1.7772 1.7821 1.8337 1.8812 6.6182
6.7404 6.7732 6.8625 6.9358 7.0450 7.1038 7.1298 12.6720
12.7114
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.)
----------------------------------------
1 O -0.208543
2 C 0.093782
3 H 0.010405
4 C -0.052669
5 H 0.005248
6 C -0.036434
7 H -0.006710
8 C 0.194920
9 C 0.194920
10 C -0.036434
11 C -0.052669
12 C 0.093782
13 O -0.208543
14 H 0.010405
15 H 0.005248
16 H -0.006710
----------------------------------------
Sum of atomic charges = 0.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X 0.0000 Y -0.0000 Z -0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -50.3173 XY -0.4966 YY -52.2421
XZ -0.0000 YZ 0.0000 ZZ -61.3427
Octopole Moments (Debye-Ang^2)
XXX -0.0000 XXY -0.0000 XYY -0.0000
YYY -0.0000 XXZ -0.0000 XYZ 0.0000
YYZ -0.0000 XZZ 0.0000 YZZ 0.0000
ZZZ -0.0000
Hexadecapole Moments (Debye-Ang^3)
XXXX -1412.0952 XXXY -31.5156 XXYY -271.9252
XYYY -12.1924 YYYY -323.4466 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -305.7552 XYZZ -8.4791 YYZZ -73.7993
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -64.2189
-----------------------------------------------------------------
Mayer SCF Bond Order, atomic valence on the diagonal:
1 2 3 4 5 6
1 2.4861924 1.1541296 0.0024058 0.0658375 0.0094862 0.0429239
Cut
...
DrvMan completing analytic gradient of the ROKS energy
preparing gradient for singlet ROKS state
ROKS singly occupied orbitals: (34,35)
Gradient of SCF Energy
1 2 3 4 5 6
1 -0.0003683 -0.0008557 0.0001148 -0.0003070 0.0000056 -0.0008154
2 -0.0004986 -0.0004884 -0.0001235 0.0004259 -0.0000095 0.0006027
3 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
7 8 9 10 11 12
1 -0.0000783 0.0011867 -0.0011867 0.0008154 0.0003070 0.0008557
2 0.0001629 -0.0002907 0.0002907 -0.0006027 -0.0004259 0.0004884
3 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000
13 14 15 16
1 0.0003683 -0.0001148 -0.0000056 0.0000783
2 0.0004986 0.0001235 0.0000095 -0.0001629
3 0.0000000 0.0000000 0.0000000 -0.0000000
Max gradient component = 1.187E-03
RMS gradient = 4.190E-04
SCF Gradient of mixed density
Gradient of SCF Energy
1 2 3 4 5 6
1 -0.0001555 -0.0004626 0.0000683 -0.0001236 0.0000029 -0.0004220
2 -0.0002678 -0.0002512 -0.0000491 0.0002070 -0.0000111 0.0002875
3 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
7 8 9 10 11 12
1 -0.0000438 0.0005895 -0.0005895 0.0004220 0.0001236 0.0004626
2 0.0000739 -0.0000857 0.0000857 -0.0002875 -0.0002070 0.0002512
3 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000
13 14 15 16
1 0.0001555 -0.0000683 -0.0000029 0.0000438
2 0.0002678 0.0000491 0.0000111 -0.0000739
3 0.0000000 0.0000000 0.0000000 -0.0000000
Max gradient component = 5.895E-04
RMS gradient = 2.103E-04
Gradient of ROKS Energy
1 2 3 4 5 6
1 0.0000573 -0.0000694 0.0000218 0.0000599 0.0000003 -0.0000286
2 -0.0000370 -0.0000140 0.0000253 -0.0000119 -0.0000128 -0.0000276
3 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
7 8 9 10 11 12
1 -0.0000094 -0.0000077 0.0000077 0.0000286 -0.0000599 0.0000694
2 -0.0000152 0.0001194 -0.0001194 0.0000276 0.0000119 0.0000140
3 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
13 14 15 16
1 -0.0000573 -0.0000218 -0.0000003 0.0000094
2 0.0000370 -0.0000253 0.0000128 0.0000152
3 0.0000000 0.0000000 0.0000000 0.0000000
Max gradient component = 1.194E-04
RMS gradient = 3.588E-05
Calculating MO derivatives via CPSCF
1 0 51 0.1307063
2 0 51 0.3747360
3 0 51 0.0212839
4 0 51 0.0034238
5 0 51 0.0004933
6 30 21 0.0000620
7 50 1 0.0000056
8 51 0 0.0000005 Converged
Polarizability Matrix (a.u.)
1 2 3
1 315.5090387 10.3493567 0.0000000
2 10.3493567-114.3109180 0.0000000
3 0.0000000 0.0000000 -45.1385235
Calculating analytic Hessian of the SCF energy
Direct stationary perturbation theory relativistic correction:
rels = 0.130833803553
relv = -0.641921243194
rel2e = 0.000000000000
E_rel = -0.511087439642
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** **
** VIBRATIONAL ANALYSIS **
** -------------------- **
** **
** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES **
** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) **
** INFRARED INTENSITIES (KM/MOL) **
** **
**********************************************************************
Mode: 1 2 3
Frequency: -4895.81 -3876.69 -3786.76
Force Cnst: 42.8488 10.7848 12.0301
Mode: 4 5 6
Frequency: -3111.23 -2792.16 -2768.63
Force Cnst: 13.3995 5.2431 8.6168
Mode: 7 8 9
Frequency: -2326.15 -2110.49 -2080.41
Force Cnst: 14.3273 6.8215 3.1768
Mode: 10 11 12
Frequency: -1856.39 -1478.30 -816.95
Force Cnst: 2.7872 10.4420 3.7914
Mode: 13 14 15
Frequency: -459.55 -430.90 -276.13
Mode: 16 17 18
Frequency: -178.02 396.26 434.74
Force Cnst: 0.0936 0.6198 0.5661
Mode: 19 20 21
Frequency: 658.50 684.36 708.41
H -0.392 0.050 -0.000 -0.101 -0.237 0.000 -0.439 -0.083 -0.000
TransDip 0.483 0.331 -0.000 -0.000 -0.000 -0.000 -0.238 -0.420 0.000
Mode: 22 23 24
Frequency: 719.82 791.52 830.88
Mode: 25 26 27
Frequency: 883.30 910.70 1007.01
Mode: 28 29 30
Frequency: 1044.30 1062.34 1076.73
Force Cnst: 0.8825 0.9390 2.1177
Mode: 31 32 33
Frequency: 1259.45 1260.98 1328.24
Force Cnst: 1.3534 1.4787 2.4764
Mode: 34 35 36
Frequency: 1364.29 1915.29 3081.86
Mode: 37 38 39
Frequency: 3084.02 3100.40 3101.96
Force Cnst: 6.0894 6.2065 6.2532
Mode: 40 41 42
Frequency: 3132.69 3142.20 4579.54
Force Cnst: 6.3952 6.4776 123.9923
STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM
This Molecule has 16 Imaginary Frequencies
Zero point vibrational energy: 59.413 kcal/mol
Atom 1 Element O Has Mass 15.99491
Atom 2 Element C Has Mass 12.00000
Atom 3 Element H Has Mass 1.00783
Atom 4 Element C Has Mass 12.00000
Atom 5 Element H Has Mass 1.00783
Atom 6 Element C Has Mass 12.00000
Atom 7 Element H Has Mass 1.00783
Atom 8 Element C Has Mass 12.00000
Atom 9 Element C Has Mass 12.00000
Atom 10 Element C Has Mass 12.00000
Atom 11 Element C Has Mass 12.00000
Atom 12 Element C Has Mass 12.00000
Atom 13 Element O Has Mass 15.99491
Atom 14 Element H Has Mass 1.00783
Atom 15 Element H Has Mass 1.00783
Atom 16 Element H Has Mass 1.00783
Molecular Mass: 134.036800 amu
Principal axes and moments of inertia in amu*Bohr^2:
1 2 3
Eigenvalues -- 404.21672 2018.79773 2423.01445
X -0.99995 0.00964 0.00000
Y 0.00964 0.99995 0.00000
Z 0.00000 0.00000 1.00000
Rotational Symmetry Number is 1
The Molecule is an Asymmetric Top
Translational Enthalpy: 0.889 kcal/mol
Rotational Enthalpy: 0.889 kcal/mol
Vibrational Enthalpy: 60.343 kcal/mol
gas constant (RT): 0.592 kcal/mol
Translational Entropy: 40.591 cal/mol.K
Rotational Entropy: 29.071 cal/mol.K
Vibrational Entropy: 4.187 cal/mol.K
Total Enthalpy: 62.713 kcal/mol
Total Entropy: 73.849 cal/mol.K
Quasi-RRHO corrections using alpha = 4, and omega = 100 cm^-1
QRRHO-Vib. Enthalpy: 60.337 kcal/mol
QRRHO-Vib. Entropy: 4.192 cal/mol.K
QRRHO-Total Enthalpy: 62.707 kcal/mol
QRRHO-Total Entropy: 73.854 cal/mol.K
Total job time: 188.75s(wall), 4389.77s(cpu)
Wed Jul 17 19:29:23 2024
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Otherwise ideriv=1 wouldn’r work, would it.