Sent to CCL by: "Cheng Fei Phung" [feiphung{:}hotmail.com]
With the following gaussian16 gjf input
file, I got some convergence failure issues.
Could anyone help
?
Gaussian input gjf file
```
%chk=step_000_DFT.chk
#
opt b3lyp/6-31g geom=connectivity
Fe2CO2_OPT
0 1
Fe
2.74538330 8.28679554 5.00000000
O 4.55208397
8.06717607 5.00000000
C 5.30819317 9.07309328
5.00000000
O 5.97838127 9.96470142 5.00000000
1 2 1.0
2 3 2.0
3 4 3.0
4
```
Gaussian log
file
```
%chk=step_000_DFT.chk
# opt b3lyp/6-31g
geom=connectivity
1/18=20,19=15,26=3,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,11=2,25=1,30=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,11=2,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=20,19=15,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
Fe2CO2_OPT
Symbolic
Z-matrix:
Charge = 0 Multiplicity = 1
Fe 2.74538
8.2868 5.
O 4.55208 8.06718 5.
C
5.30819 9.07309 5.
O 5.97838 9.9647 5.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
!
Initial Parameters !
! (Angstroms and Degrees)
!
--------------------------
--------------------------
! Name Definition Value
Derivative Info. !
! R1 R(1,2) 1.82
estimate D2E/DX2 !
! R2 R(2,3) 1.2584
estimate D2E/DX2 !
! R3 R(3,4) 1.1154
estimate D2E/DX2 !
! A1 A(1,2,3) 120.0
estimate D2E/DX2 !
! A2 L(2,3,4,1,-1) 180.0
estimate D2E/DX2 !
! A3 L(2,3,4,1,-2) 180.0
estimate D2E/DX2 !
Trust Radius=3.00D-01 FncErr=1.00D-07
GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run=
20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
Center Atomic Atomic
Coordinates (Angstroms)
Number Number Type X
Y Z
1 26 0 2.745383 8.286796
5.000000
2 8 0 4.552084 8.067176
5.000000
3 6 0 5.308193 9.073093
5.000000
4 8 0 5.978381 9.964701
5.000000
Distance matrix (angstroms):
1 2 3 4
1 Fe 0.000000
2 O
1.820000 0.000000
3 C 2.680720 1.258400 0.000000
4 O
3.642478 2.373800 1.115400 0.000000
Stoichiometry CFeO2
Framework group CS[SG(CFeO2)]
Deg. of freedom 5
Full point group
CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest
concise Abelian subgroup C1 NOp 1
Standard
orientation:
Center Atomic Atomic
Coordinates (Angstroms)
Number Number Type X
Y Z
1 26 0 -1.018287 -0.652610
-0.000000
2 8 0 -0.000000 0.855864
0.000000
3 6 0 1.255302 0.767619
0.000000
4 8 0 2.367956 0.689403
0.000000
Rotational constants (GHZ): 37.1744583 2.4897380
2.3334561
Standard basis: 6-31G (6D, 7F)
There are 42 symmetry
adapted cartesian basis functions of A' symmetry.
There are 14
symmetry adapted cartesian basis functions of A" symmetry.
There are
42 symmetry adapted basis functions of A' symmetry.
There are 14
symmetry adapted basis functions of A" symmetry.
56 basis
functions, 160 primitive gaussians, 56 cartesian basis functions
24
alpha electrons 24 beta electrons
nuclear repulsion energy
178.7145642873 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 4 SFac=
1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072
words long.
Raffenetti 2 integral format.
Two-electron integral symmetry
is turned on.
One-electron integrals computed using PRISM.
NBasis= 56
RedAO= T EigKep= 1.76D-03 NBF= 42 14
NBsUse= 56 1.00D-06 EigRej=
-1.00D+00 NBFU= 42 14
ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC=
9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with
IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok:
IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou:
FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn=
0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A") (A') (A')
(A') (A') (A')
(A') (A") (A')
(A') (A') (A') (A') (A") (A') (A")
(A') (A') (A") (A')
Virtual (A") (A')
(A') (A") (A') (A") (A') (A') (A') (A')
(A") (A') (A') (A") (A') (A') (A') (A")
(A') (A')
(A') (A") (A') (A')
(A') (A") (A") (A') (A') (A')
(A') (A')
The electronic state of the initial guess is 1-A'.
Keep R1 ints in memory in symmetry-blocked form, NReq=2159799.
Requested
convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested
convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
EnCoef did 3
forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 2 forward-backward iterations
EnCoef did 2
forward-backward iterations
SCF Done: E(RB3LYP) = -1451.84990065 A.U.
after 22 cycles
NFock= 22 Conv=0.66D-08 -V/T=
2.0016
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Orbital symmetries:
Occupied (A') (A') (A') (A')
(A") (A') (A') (A') (A') (A')
(A") (A') (A') (A') (A') (A') (A") (A')
(A') (A")
(A') (A') (A") (A')
Virtual (A") (A') (A") (A') (A') (A") (A')
(A') (A') (A')
(A") (A') (A')
(A") (A') (A') (A') (A") (A') (A')
(A') (A") (A') (A') (A') (A") (A') (A")
(A') (A')
(A') (A')
The electronic state
is 1-A'.
Alpha occ. eigenvalues -- -256.04016 -29.99951 -25.87326
-25.85859 -25.85805
Alpha occ. eigenvalues -- -19.31120 -19.28742
-10.45249 -3.41064 -2.20510
Alpha occ. eigenvalues -- -2.17421
-2.16694 -1.26882 -1.17261 -0.64217
Alpha occ. eigenvalues -- -0.58881
-0.57965 -0.57594 -0.44473 -0.43175
Alpha occ. eigenvalues -- -0.22416
-0.22137 -0.20382 -0.15336
Alpha virt. eigenvalues -- -0.07558 -0.07420
-0.03518 -0.03067 -0.02764
Alpha virt. eigenvalues -- -0.00807 0.00082
0.10567 0.12952 0.29804
Alpha virt. eigenvalues -- 0.31948 0.36712
0.41870 0.45104 0.54770
Alpha virt. eigenvalues -- 0.63606 0.74556
0.85137 0.88355 0.92857
Alpha virt. eigenvalues -- 0.96917 1.00808
1.01595 1.25495 1.50958
Alpha virt. eigenvalues -- 1.51252 1.55992
1.59723 1.70732 1.86833
Alpha virt. eigenvalues -- 2.01356
20.37339
Condensed to atoms (all electrons):
1
2 3 4
1 Fe 26.065938 -0.058002 0.083106
-0.030239
2 O -0.058002 8.304619 0.168196 0.010116
3 C
0.083106 0.168196 4.724609 0.417125
4 O -0.030239 0.010116
0.417125 7.724230
Mulliken charges:
1
1 Fe
-0.060803
2 O -0.424929
3 C 0.606964
4 O
-0.121232
Sum of Mulliken charges = -0.00000
Mulliken charges with
hydrogens summed into heavy atoms:
1
1 Fe
-0.060803
2 O -0.424929
3 C 0.606964
4 O
-0.121232
Electronic spatial extent (au): <R**2>=
453.0609
Charge= -0.0000 electrons
Dipole moment
(field-independent basis, Debye):
X= 1.6708 Y=
1.8514 Z= -0.0000 Tot= 2.4938
Quadrupole moment
(field-independent basis, Debye-Ang):
XX= -35.0872 YY=
-34.7815 ZZ= -32.5686
XY= 0.8912 XZ=
0.0000 YZ= 0.0000
Traceless Quadrupole moment
(field-independent basis, Debye-Ang):
XX= -0.9415 YY=
-0.6357 ZZ= 1.5772
XY= 0.8912 XZ=
0.0000 YZ= 0.0000
Octapole moment (field-independent basis,
Debye-Ang**2):
XXX= -8.4875 YYY= 8.6001 ZZZ=
-0.0000 XYY= 3.5470
XXY= 1.7153 XXZ=
0.0000 XZZ= 0.7336 YZZ= 1.9407
YYZ=
-0.0000 XYZ= -0.0000
Hexadecapole moment (field-independent
basis, Debye-Ang**3):
XXXX= -415.5041 YYYY= -171.1039
ZZZZ= -55.1637 XXXY= -84.4690
XXXZ=
0.0000 YYYX= -75.7822 YYYZ= 0.0000 ZZZX=
0.0000
ZZZY= 0.0000 XXYY= -90.7121 XXZZ=
-70.9019 YYZZ= -36.9432
XXYZ= 0.0000 YYXZ=
0.0000 ZZXY= -24.7602
N-N= 1.787145642873D+02
E-N=-3.807626875025D+03 KE= 1.449497603530D+03
Symmetry A' KE=
1.287179877057D+03
Symmetry A" KE= 1.623177264732D+02
Calling
FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
***** Axes restored to original set *****
Center Atomic
Forces (Hartrees/Bohr)
Number Number X Y
Z
1 26 -0.048820174 0.005157682 0.000000000
2 8 0.068584660 0.015861998 0.000000000
3
6 -0.104728901 -0.126023309 0.000000000
4 8
0.084964415 0.105003629 -0.000000000
Cartesian Forces: Max
0.126023309 RMS 0.066118707
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from
B-inverse, IUseBI=4.
Internal Forces: Max 0.134986320 RMS
0.059949734
Search for a local minimum.
Step number 1 out of a maximum
of 20
All quantities printed in internal units
(Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second
derivative matrix not updated -- first step.
The second derivative
matrix:
R1 R2 R3 A1
A2
R1 0.22791
R2 0.00000
0.80209
R3 0.00000 0.00000 1.62060
A1
0.00000 0.00000 0.00000 0.25000
A2 0.00000
0.00000 0.00000 0.00000 0.05456
A3 0.00000
0.00000 0.00000 0.00000 0.00000
A3
A3 0.05456
ITU= 0
Eigenvalues --- 0.05456 0.05456
0.22791 0.25000 0.80209
Eigenvalues --- 1.62060
RFO step:
Lambda=-2.30438557D-02 EMin= 5.45649275D-02
Linear search not attempted --
first point.
Iteration 1 RMS(Cart)= 0.10911805 RMS(Int)= 0.00403264
Iteration 2 RMS(Cart)= 0.00524126 RMS(Int)= 0.00001569
Iteration 3
RMS(Cart)= 0.00001737 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)=
0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from
symmetrization is 2.67D-10 for atom 3.
Variable Old X -DE/DX
Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.43930 0.04909 0.00000
0.19560 0.19560 3.63490
R2 2.37803 -0.02868 0.00000
-0.03476 -0.03476 2.34327
R3 2.10780 0.13499 0.00000
0.08213 0.08213 2.18993
A1 2.09440 0.00265 0.00000
0.00969 0.00969 2.10408
A2 3.14159 0.01018 0.00000
0.13112 0.13112 3.27271
A3 3.14159 0.00000 0.00000
0.00000 0.00000 3.14159
Item Value Threshold
Converged?
Maximum Force 0.134986 0.000450 NO
RMS
Force 0.059950 0.000300 NO
Maximum Displacement
0.164913 0.001800 NO
RMS Displacement 0.111408 0.001200
NO
Predicted change in Energy=-1.225354D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
Center Atomic Atomic
Coordinates (Angstroms)
Number Number Type X
Y Z
1 26 0 2.658115 8.232499
5.000000
2 8 0 4.576263 8.089032
5.000000
3 6 0 5.284531 9.106861
5.000000
4 8 0 6.065132 9.963375
5.000000
Distance matrix (angstroms):
1 2 3 4
1 Fe 0.000000
2 O
1.923506 0.000000
3 C 2.768135 1.240008 0.000000
4 O
3.821478 2.393719 1.158859 0.000000
Stoichiometry CFeO2
Framework group CS[SG(CFeO2)]
Deg. of freedom 5
Full point group
CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest
concise Abelian subgroup C1 NOp 1
Standard
orientation:
Center Atomic Atomic
Coordinates (Angstroms)
Number Number Type X
Y Z
1 26 0 -1.022093 -0.757193
-0.000000
2 8 0 0.000000 0.872286
0.000000
3 6 0 1.239558 0.838897
0.000000
4 8 0 2.392133 0.959419
0.000000
Rotational constants (GHZ): 40.3135828 2.2660782
2.1454781
Standard basis: 6-31G (6D, 7F)
There are 42 symmetry
adapted cartesian basis functions of A' symmetry.
There are 14
symmetry adapted cartesian basis functions of A" symmetry.
There are
42 symmetry adapted basis functions of A' symmetry.
There are 14
symmetry adapted basis functions of A" symmetry.
56 basis
functions, 160 primitive gaussians, 56 cartesian basis functions
24
alpha electrons 24 beta electrons
nuclear repulsion energy
172.3989508234 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 4 SFac=
1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072
words long.
Raffenetti 2 integral format.
Two-electron integral symmetry
is turned on.
One-electron integrals computed using PRISM.
NBasis= 56
RedAO= T EigKep= 1.76D-03 NBF= 42 14
NBsUse= 56 1.00D-06 EigRej=
-1.00D+00 NBFU= 42 14
Initial guess from the checkpoint file:
"step_000_DFT.chk"
B after Tr= 0.000000 0.000000
-0.000000
Rot= 0.999288 -0.000000 -0.000000 -0.037733 Ang=
-4.32 deg.
Initial guess orbital symmetries:
Occupied (A')
(A') (A') (A') (A") (A') (A') (A') (A')
(A')
(A") (A') (A') (A') (A')
(A') (A") (A') (A') (A")
(A')
(A') (A") (A')
Virtual (A") (A') (A")
(A') (A') (A") (A') (A') (A') (A')
(A") (A') (A') (A") (A') (A') (A') (A")
(A') (A')
(A') (A") (A') (A')
(A') (A") (A') (A") (A') (A')
(A') (A')
ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3
IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and
IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402
AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT=
3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F
IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg=
0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl=
500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1
NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite
list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form,
NReq=2159799.
Requested convergence on RMS density matrix=1.00D-08 within
128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if
energy rises.
SCF Done: E(RB3LYP) = -1451.86533909 A.U. after 18
cycles
NFock= 18 Conv=0.23D-08 -V/T= 2.0018
Calling
FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
***** Axes restored to original set *****
Center Atomic
Forces (Hartrees/Bohr)
Number Number X Y
Z
1 26 -0.021775369 0.002114287 0.000000000
2 8 0.036955110 0.014737157 0.000000000
3
6 -0.039695691 -0.040384091 0.000000000
4 8
0.024515951 0.023532647 -0.000000000
Cartesian Forces: Max
0.040384091 RMS 0.023135364
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the
generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.033908365 RMS 0.018980685
Search for a local minimum.
Step number
2 out of a maximum of 20
All quantities printed in internal units
(Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update
second derivatives using D2CorX and points 1 2
DE= -1.54D-02
DEPred=-1.23D-02 R= 1.26D+00
TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew=
5.0454D-01 7.5596D-01
Trust test= 1.26D+00 RLast= 2.52D-01 DXMaxT set to
5.05D-01
The second derivative matrix:
R1
R2 R3 A1 A2
R1 0.18668
R2 0.04604 0.76870
R3 -0.08608 0.12904
1.50110
A1 0.00316 0.00128 0.01538 0.25104
A2 -0.00501 0.00702 -0.00784 0.00077 0.05407
A3
0.00000 -0.00000 0.00000 0.00000 0.00000
A3
A3 0.05456
ITU= 1 0
Use linear search
instead of GDIIS.
Eigenvalues --- 0.05364 0.05456 0.17607
0.25109 0.75296
Eigenvalues --- 1.52783
RFO step:
Lambda=-2.40357398D-03 EMin= 5.36398691D-02
Quartic linear search produced a
step of 0.74433.
Iteration 1 RMS(Cart)= 0.12055350 RMS(Int)=
0.00970928
Iteration 2 RMS(Cart)= 0.01171440 RMS(Int)= 0.00007671
Iteration 3 RMS(Cart)= 0.00008339 RMS(Int)= 0.00000000
Iteration 4
RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement
from symmetrization is 4.24D-12 for atom 3.
Variable Old X
-DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.63490 0.02187 0.14559
0.04745 0.19304 3.82794
R2 2.34327 -0.02250 -0.02587
-0.02538 -0.05125 2.29202
R3 2.18993 0.03391 0.06113
-0.01980 0.04133 2.23126
A1 2.10408 -0.00172 0.00721
-0.01780 -0.01059 2.09349
A2 3.27271 0.00495 0.09759
0.11009 0.20769 3.48040
A3 3.14159 0.00000 0.00000
0.00000 0.00000 3.14159
Item Value Threshold
Converged?
Maximum Force 0.033908 0.000450 NO
RMS
Force 0.018981 0.000300 NO
Maximum Displacement
0.157853 0.001800 NO
RMS Displacement 0.126480 0.001200
NO
Predicted change in Energy=-2.644271D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
Center Atomic Atomic
Coordinates (Angstroms)
Number Number Type X
Y Z
1 26 0 2.586226 8.170844
5.000000
2 8 0 4.611490 8.130764
5.000000
3 6 0 5.237660 9.169515
5.000000
4 8 0 6.148665 9.920644
5.000000
Distance matrix (angstroms):
1 2 3 4
1 Fe 0.000000
2 O
2.025661 0.000000
3 C 2.833275 1.212885 0.000000
4 O
3.968976 2.359359 1.180730 0.000000
Stoichiometry CFeO2
Framework group CS[SG(CFeO2)]
Deg. of freedom 5
Full point group
CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest
concise Abelian subgroup C1 NOp 1
Standard
orientation:
Center Atomic Atomic
Coordinates (Angstroms)
Number Number Type X
Y Z
1 26 0 -0.994550 -0.879340
-0.000000
2 8 0 -0.000000 0.885361
0.000000
3 6 0 1.212831 0.896868
0.000000
4 8 0 2.322666 1.299844
0.000000
Rotational constants (GHZ): 47.4271405 2.0987230
2.0097869
Standard basis: 6-31G (6D, 7F)
There are 42 symmetry
adapted cartesian basis functions of A' symmetry.
There are 14
symmetry adapted cartesian basis functions of A" symmetry.
There are
42 symmetry adapted basis functions of A' symmetry.
There are 14
symmetry adapted basis functions of A" symmetry.
56 basis
functions, 160 primitive gaussians, 56 cartesian basis functions
24
alpha electrons 24 beta electrons
nuclear repulsion energy
168.0152669884 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 4 SFac=
1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072
words long.
Raffenetti 2 integral format.
Two-electron integral symmetry
is turned on.
One-electron integrals computed using PRISM.
NBasis= 56
RedAO= T EigKep= 1.76D-03 NBF= 42 14
NBsUse= 56 1.00D-06 EigRej=
-1.00D+00 NBFU= 42 14
Initial guess from the checkpoint file:
"step_000_DFT.chk"
B after Tr= 0.000000 -0.000000
-0.000000
Rot= 0.998838 -0.000000 -0.000000 -0.048193 Ang=
-5.52 deg.
Initial guess orbital symmetries:
Occupied (A')
(A') (A') (A') (A") (A') (A') (A') (A')
(A')
(A") (A') (A') (A') (A')
(A') (A") (A') (A') (A")
(A')
(A') (A") (A')
Virtual (A') (A") (A')
(A") (A') (A") (A') (A') (A') (A')
(A") (A') (A') (A") (A') (A') (A') (A")
(A') (A')
(A') (A") (A') (A')
(A') (A") (A') (A") (A') (A')
(A') (A')
ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3
IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and
IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402
AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT=
3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F
IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg=
0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl=
500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1
NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite
list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form,
NReq=2159799.
Requested convergence on RMS density matrix=1.00D-08 within
128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if
energy rises.
SCF Done: E(RB3LYP) = -1451.86779894 A.U. after 19
cycles
NFock= 19 Conv=0.32D-08 -V/T= 2.0018
Calling
FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
***** Axes restored to original set *****
Center Atomic
Forces (Hartrees/Bohr)
Number Number X Y
Z
1 26 -0.002475531 0.002170910 0.000000000
2 8 -0.009275511 -0.015400826 0.000000000
3
6 0.012873515 0.005174131 0.000000000
4 8
-0.001122473 0.008055785 -0.000000000
Cartesian Forces: Max
0.015400826 RMS 0.007028017
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the
generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.017401591 RMS 0.010265616
Search for a local minimum.
Step number
3 out of a maximum of 20
All quantities printed in internal units
(Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update
second derivatives using D2CorX and points 1 2 3
DE= -2.46D-03
DEPred=-2.64D-03 R= 9.30D-01
TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew=
8.4853D-01 8.7386D-01
Trust test= 9.30D-01 RLast= 2.91D-01 DXMaxT set to
8.49D-01
The second derivative matrix:
R1
R2 R3 A1 A2
R1 0.14042
R2 0.04009 0.84593
R3 -0.15330 0.08559
1.42002
A1 0.01583 -0.02335 0.04566 0.25643
A2 0.00387 -0.03883 0.02611 0.01417 0.08070
A3
0.00000 -0.00000 0.00000 0.00000 0.00000
A3
A3 0.05456
ITU= 1 1 0
Use linear search
instead of GDIIS.
Eigenvalues --- 0.05456 0.07570 0.11658
0.25847 0.84223
Eigenvalues --- 1.45052
RFO step:
Lambda=-2.28883397D-03 EMin= 5.45649275D-02
Quartic linear search produced a
step of -0.27572.
Iteration 1 RMS(Cart)= 0.11082651 RMS(Int)=
0.00968836
Iteration 2 RMS(Cart)= 0.01008655 RMS(Int)= 0.00002336
Iteration 3 RMS(Cart)= 0.00002996 RMS(Int)= 0.00000000
Iteration 4
RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement
from symmetrization is 3.37D-09 for atom 3.
Variable Old X
-DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.82794 0.00252 -0.05323
0.09099 0.03776 3.86570
R2 2.29202 0.01740 0.01413
-0.00542 0.00871 2.30074
R3 2.23126 0.00426 -0.01140
0.02206 0.01067 2.24192
A1 2.09349 -0.00809 0.00292
-0.02802 -0.02510 2.06839
A2 3.48040 -0.01548 -0.05726
-0.11944 -0.17670 3.30370
A3 3.14159 0.00000 0.00000
0.00000 0.00000 3.14159
Item Value Threshold
Converged?
Maximum Force 0.017402 0.000450 NO
RMS
Force 0.010266 0.000300 NO
Maximum Displacement
0.128723 0.001800 NO
RMS Displacement 0.114165 0.001200
NO
Predicted change in Energy=-1.691720D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
Center Atomic Atomic
Coordinates (Angstroms)
Number Number Type X
Y Z
1 26 0 2.587635 8.230504
5.000000
2 8 0 4.627577 8.077882
5.000000
3 6 0 5.286906 9.101397
5.000000
4 8 0 6.081924 9.981983
5.000000
Distance matrix (angstroms):
1 2 3 4
1 Fe 0.000000
2 O
2.045643 0.000000
3 C 2.836286 1.217497 0.000000
4 O
3.908674 2.395981 1.186375 0.000000
Stoichiometry CFeO2
Framework group CS[SG(CFeO2)]
Deg. of freedom 5
Full point group
CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest
concise Abelian subgroup C1 NOp 1
Standard
orientation:
Center Atomic Atomic
Coordinates (Angstroms)
Number Number Type X
Y Z