Sent to CCL by: "Cheng Fei Phung" [feiphun= g{:}hot= mail.com]
With the following gaussian16 gjf input file, I got some c= onvergence failure issues.

Could anyone help ?

Gaussian i= nput gjf file

```
%chk=3Dstep_000_DFT.chk
# opt b3lyp/6-31g ge= om=3Dconnectivity

Fe2CO2_OPT

0 1
Fe 2.745= 38330 8.28679554 5.00000000
O 4.55208397 8.06= 717607 5.00000000
C 5.30819317 9.07309328 5.0= 0000000
O 5.97838127 9.96470142 5.00000000
1 2 1.0
2 3 2.0
3 4 3.0
4
```

Gaussian log fil= e

```
%chk=3Dstep_000_DFT.chk

# opt b3lyp/6-31g geom=3Dconne= ctivity

1/18=3D20,19=3D15,26=3D3,38=3D1,57=3D2/1,3;
2/9=3D110,12=3D= 2,17=3D6,18=3D5,40=3D1/2;
3/5=3D1,6=3D6,11=3D2,25=3D1,30=3D1,71=3D1,74= =3D-5/1,2,3;
4//1;
5/5=3D2,38=3D5/2;
6/7=3D2,8=3D2,9=3D2,10=3D2= ,28=3D1/1;
7//1,2,3,16;
1/18=3D20,19=3D15,26=3D3/3(2);
2/9=3D11= 0/2;
99//99;
2/9=3D110/2;
3/5=3D1,6=3D6,11=3D2,25=3D1,30=3D1,71= =3D1,74=3D-5/1,2,3;
4/5=3D5,16=3D3,69=3D1/1;
5/5=3D2,38=3D5/2;
= 7//1,2,3,16;
1/18=3D20,19=3D15,26=3D3/3(-5);
2/9=3D110/2;
6/7= =3D2,8=3D2,9=3D2,10=3D2,19=3D2,28=3D1/1;
99/9=3D1/99;

Fe2CO2_OPT Symbolic Z-matrix:
Charge =3D 0 Multiplicity =3D 1
Fe = 2.74538 8.2868 5.
O 4.55208 8.0671= 8 5.
C 5.30819 9.07309 5.
O = 5.97838 9.9647 5.

GradGradGradGradGradGradGradG= radGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Ini= tialization 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=3D3.00D-01 FncErr=3D1.00D-07 GrdErr=3D1.00D-06 EigMax=3D2.50D+02 Ei= gMin=3D1.00D-04
Number of steps in this run=3D 20 maximum allowed n= umber of steps=3D 100.
GradGradGradGradGradGradGradGradGradGradGradG= radGradGradGradGradGradGrad

Input orientat= ion:

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 9.9= 64701 5.000000

Distance matrix (angstroms):
= 1 2 3 4
1 Fe 0.0000= 00
2 O 1.820000 0.000000
3 C 2.680720 1.258400 = 0.000000
4 O 3.642478 2.373800 1.115400 0.000000
St= oichiometry CFeO2
Framework group CS[SG(CFeO2)]
Deg. of freedom= 5
Full point group CS NOp 2
Largest Abe= lian 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 -0.0= 00000
2 8 0 -0.000000 0.855864 0.00= 0000
3 6 0 1.255302 0.767619 0.000= 000
4 8 0 2.367956 0.689403 0.0000= 00

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.
T= here 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 repuls= ion energy 178.7145642873 Hartrees.
NAtoms=3D 4 NActive=3D = 4 NUniq=3D 4 SFac=3D 1.00D+00 NAtFMM=3D 60 NAOKFM=3DF Big=3DF
Inte= gral buffers will be 131072 words long.
Raffenetti 2 integral format= .
Two-electron integral symmetry is turned on.
One-electron integra= ls computed using PRISM.
NBasis=3D 56 RedAO=3D T EigKep=3D 1.76D-03= NBF=3D 42 14
NBsUse=3D 56 1.00D-06 EigRej=3D -1.00D+00 NBFU= =3D 42 14
ExpMin=3D 4.11D-02 ExpMax=3D 6.11D+04 ExpMxC=3D 9.18D+0= 3 IAcc=3D3 IRadAn=3D 5 AccDes=3D 0.00D+00
Harris functional wit= h IExCor=3D 402 and IRadAn=3D 5 diagonalized for initial guess.
= HarFok: IExCor=3D 402 AccDes=3D 0.00D+00 IRadAn=3D 5 IDoV=3D 1 Us= eB2=3DF ITyADJ=3D14
ICtDFT=3D 3500011 ScaDFX=3D 1.000000 1.000000 1= .000000 1.000000
FoFCou: FMM=3DF IPFlag=3D 0 FMFlag=3D = 100000 FMFlg1=3D 0
NFxFlg=3D 0 DoJE=3DT Bra= DBF=3DF KetDBF=3DT FulRan=3DT
wScrn=3D 0.000000 ICntrl=3D = 500 IOpCl=3D 0 I1Cent=3D 200000004 NGrid=3D 0
NM= at0=3D 1 NMatS0=3D 1 NMatT0=3D 0 NMatD0=3D 1 NMtDS0=3D 0 N= MtDT0=3D 0
Petite list used in FoFCou.
Initial guess orbital sym= metries:
Occupied (A') (A') (A') (A') (A") (A') (A') (A') (= A') (A')
(A') (A") (A') (A') (A') (A') (A') (A&quo= t;) (A') (A")
(A') (A') (A") (A')
V= irtual (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&quo= t;) (A') (A') (A')
(A') (A')
The electronic state o= f the initial guess is 1-A'.
Keep R1 ints in memory in symmetry-blocked= form, NReq=3D2159799.
Requested convergence on RMS density matrix=3D1.= 00D-08 within 128 cycles.
Requested convergence on MAX density matrix= =3D1.00D-06.
Requested convergence on energy=3D1.00D-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 it= erations
SCF Done: E(RB3LYP) =3D -1451.84990065 A.U. after 22 c= ycles
NFock=3D 22 Conv=3D0.66D-08 -V/T=3D 2.0016
**********************************************************************
Population analysis using the SCF Density.

*******= ***************************************************************

Orb= ital symmetries:
Occupied (A') (A') (A') (A') (A") (A') (A'= ) (A') (A') (A')
(A") (A') (A') (A') (A') (A') (A&= quot;) (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&= quot;) (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 -25.873= 26 -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 -- -0.58= 881 -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. eige= nvalues -- 0.31948 0.36712 0.41870 0.45104 0.54770
Alpha vir= t. eigenvalues -- 0.63606 0.74556 0.85137 0.88355 0.92857
Al= pha 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
Co= ndensed 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 0.0831= 06 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 =3D -0.00000
Mulliken charges w= ith 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>=3D 45= 3.0609
Charge=3D -0.0000 electrons
Dipole moment (field= -independent basis, Debye):
X=3D 1.6708 Y=3D = 1.8514 Z=3D -0.0000 Tot=3D 2.4938
Qu= adrupole moment (field-independent basis, Debye-Ang):
XX=3D = -35.0872 YY=3D -34.7815 ZZ=3D -32.5686
XY= =3D 0.8912 XZ=3D 0.0000 YZ=3D 0.= 0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):<= br> XX=3D -0.9415 YY=3D -0.6357 ZZ=3D = 1.5772
XY=3D 0.8912 XZ=3D 0.0000 = YZ=3D 0.0000
Octapole moment (field-independent basis, Deb= ye-Ang**2):
XXX=3D -8.4875 YYY=3D 8.6001 ZZ= Z=3D -0.0000 XYY=3D 3.5470
XXY=3D = 1.7153 XXZ=3D 0.0000 XZZ=3D 0.7336 YZZ=3D = 1.9407
YYZ=3D -0.0000 XYZ=3D -0.0= 000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XX= XX=3D -415.5041 YYYY=3D -171.1039 ZZZZ=3D -5= 5.1637 XXXY=3D -84.4690
XXXZ=3D 0.0000 YYYX=3D = -75.7822 YYYZ=3D 0.0000 ZZZX=3D 0.0000=
ZZZY=3D 0.0000 XXYY=3D -90.7121 XXZZ=3D = -70.9019 YYZZ=3D -36.9432
XXYZ=3D 0.0000 Y= YXZ=3D 0.0000 ZZXY=3D -24.7602
N-N=3D 1.7871456= 42873D+02 E-N=3D-3.807626875025D+03 KE=3D 1.449497603530D+03
Symmetry = A' KE=3D 1.287179877057D+03
Symmetry A" KE=3D 1.623177264732D+= 02
Calling FoFJK, ICntrl=3D 2127 FMM=3DF ISym2X=3D1 I1Cent=3D 0 IO= pClX=3D 0 NMat=3D1 NMatS=3D1 NMatT=3D0.
***** 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

GradGradGradGradGradGradG= radGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
= FormGI is forming the generalized inverse of G from B-inverse, IUseBI=3D4.=
Internal Forces: Max 0.134986320 RMS 0.059949734
Search = for a local minimum.
Step number 1 out of a maximum of 20
All q= uantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Opti= mization -- RFO/linear search
Second derivative matrix not updated -- f= irst step.
The second derivative matrix:
R= 1 R2 R3 A1 A2
R1 0.2279= 1
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=3D 0
Eigenvalues --- 0.05456 0.05456 0.227= 91 0.25000 0.80209
Eigenvalues --- 1.62060
RFO step: La= mbda=3D-2.30438557D-02 EMin=3D 5.45649275D-02
Linear search not attempt= ed -- first point.
Iteration 1 RMS(Cart)=3D 0.10911805 RMS(Int)=3D 0= .00403264
Iteration 2 RMS(Cart)=3D 0.00524126 RMS(Int)=3D 0.00001569=
Iteration 3 RMS(Cart)=3D 0.00001737 RMS(Int)=3D 0.00000000
Iter= ation 4 RMS(Cart)=3D 0.00000000 RMS(Int)=3D 0.00000000
ClnCor: larg= est displacement from symmetrization is 2.67D-10 for atom 3.
Variab= le Old X -DE/DX Delta X Delta X Delta X New X
= (Linear) (Quad) (Total)
R1 3.4= 3930 0.04909 0.00000 0.19560 0.19560 3.63490
R2 2.3= 7803 -0.02868 0.00000 -0.03476 -0.03476 2.34327
R3 2.1= 0780 0.13499 0.00000 0.08213 0.08213 2.18993
A1 2.0= 9440 0.00265 0.00000 0.00969 0.00969 2.10408
A2 3.1= 4159 0.01018 0.00000 0.13112 0.13112 3.27271
A3 3.1= 4159 0.00000 0.00000 0.00000 0.00000 3.14159
Item = Value Threshold Converged?
Maximum Force 0.1= 34986 0.000450 NO
RMS Force 0.059950 0.0003= 00 NO
Maximum Displacement 0.164913 0.001800 NO
R= MS Displacement 0.111408 0.001200 NO
Predicted change = in Energy=3D-1.225354D-02
GradGradGradGradGradGradGradGradGradGradGradG= radGradGradGradGradGradGrad

Input orientat= ion:

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 9.9= 63375 5.000000

Distance matrix (angstroms):
= 1 2 3 4
1 Fe 0.0000= 00
2 O 1.923506 0.000000
3 C 2.768135 1.240008 = 0.000000
4 O 3.821478 2.393719 1.158859 0.000000
St= oichiometry CFeO2
Framework group CS[SG(CFeO2)]
Deg. of freedom= 5
Full point group CS NOp 2
Largest Abe= lian 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 -0.0= 00000
2 8 0 0.000000 0.872286 0.00= 0000
3 6 0 1.239558 0.838897 0.000= 000
4 8 0 2.392133 0.959419 0.0000= 00

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.
T= here 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 repuls= ion energy 172.3989508234 Hartrees.
NAtoms=3D 4 NActive=3D = 4 NUniq=3D 4 SFac=3D 1.00D+00 NAtFMM=3D 60 NAOKFM=3DF Big=3DF
Inte= gral buffers will be 131072 words long.
Raffenetti 2 integral format= .
Two-electron integral symmetry is turned on.
One-electron integra= ls computed using PRISM.
NBasis=3D 56 RedAO=3D T EigKep=3D 1.76D-03= NBF=3D 42 14
NBsUse=3D 56 1.00D-06 EigRej=3D -1.00D+00 NBFU= =3D 42 14
Initial guess from the checkpoint file: "step_000= _DFT.chk"
B after Tr=3D 0.000000 0.000000 -0.000000
= Rot=3D 0.999288 -0.000000 -0.000000 -0.037733 Ang=3D -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&quo= t;) (A') (A') (A') (A") (A') (A") (A') (A')
(= A') (A')
ExpMin=3D 4.11D-02 ExpMax=3D 6.11D+04 ExpMxC=3D 9.18D+03 IAcc= =3D3 IRadAn=3D 5 AccDes=3D 0.00D+00
Harris functional with IExC= or=3D 402 and IRadAn=3D 5 diagonalized for initial guess.
HarFok= : IExCor=3D 402 AccDes=3D 0.00D+00 IRadAn=3D 5 IDoV=3D 1 UseB2=3D= F ITyADJ=3D14
ICtDFT=3D 3500011 ScaDFX=3D 1.000000 1.000000 1.00000= 0 1.000000
FoFCou: FMM=3DF IPFlag=3D 0 FMFlag=3D 100000= FMFlg1=3D 0
NFxFlg=3D 0 DoJE=3DT BraDBF=3D= F KetDBF=3DT FulRan=3DT
wScrn=3D 0.000000 ICntrl=3D 500 = IOpCl=3D 0 I1Cent=3D 200000004 NGrid=3D 0
NMat0=3D= 1 NMatS0=3D 1 NMatT0=3D 0 NMatD0=3D 1 NMtDS0=3D 0 NMtDT0= =3D 0
Petite list used in FoFCou.
Keep R1 ints in memory in symm= etry-blocked form, NReq=3D2159799.
Requested convergence on RMS density= matrix=3D1.00D-08 within 128 cycles.
Requested convergence on MAX dens= ity matrix=3D1.00D-06.
Requested convergence on energy=3D1.= 00D-06.
No special actions if energy rises.
SCF Done: E(RB3LYP) = =3D -1451.86533909 A.U. after 18 cycles
NFock=3D 18 = Conv=3D0.23D-08 -V/T=3D 2.0018
Calling FoFJK, ICntrl=3D 2127 F= MM=3DF ISym2X=3D1 I1Cent=3D 0 IOpClX=3D 0 NMat=3D1 NMatS=3D1 NMatT=3D0.
= ***** Axes restored to original set *****

Center Atomic = Forces (Hartrees/Bohr)
Number Number X = Y Z

1 26 -0.021775369 0.00211= 4287 0.000000000
2 8 0.036955110 0.01473715= 7 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
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad= Grad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI i= s forming the generalized inverse of G from B-inverse, IUseBI=3D4.
Inte= rnal Forces: Max 0.033908365 RMS 0.018980685
Search for a loc= al 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=3D -1.54D-02 DEPred=3D-1.23D-02 R=3D 1.26D+00
TightC= =3DF SS=3D 1.41D+00 RLast=3D 2.52D-01 DXNew=3D 5.0454D-01 7.5596D-01
= Trust test=3D 1.26D+00 RLast=3D 2.52D-01 DXMaxT set to 5.05D-01
The sec= ond derivative matrix:
R1 R2 R3 = A1 A2
R1 0.18668
R2 = 0.04604 0.76870
R3 -0.08608 0.12904 1.5= 0110
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=3D 1= 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.05= 364 0.05456 0.17607 0.25109 0.75296
Eigenvalues --- 1.52= 783
RFO step: Lambda=3D-2.40357398D-03 EMin=3D 5.36398691D-02
Quar= tic linear search produced a step of 0.74433.
Iteration 1 RMS(Cart)= =3D 0.12055350 RMS(Int)=3D 0.00970928
Iteration 2 RMS(Cart)=3D 0.01= 171440 RMS(Int)=3D 0.00007671
Iteration 3 RMS(Cart)=3D 0.00008339 RM= S(Int)=3D 0.00000000
Iteration 4 RMS(Cart)=3D 0.00000000 RMS(Int)=3D= 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 0.157= 853 0.001800 NO
RMS Displacement 0.126480 0.001200= NO
Predicted change in Energy=3D-2.644271D-03
GradGradGradGra= dGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

= Input orientation:

Center = Atomic Atomic Coordinates (Angstroms)
Number Numb= er 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

Dist= ance 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 2.35935= 9 1.180730 0.000000
Stoichiometry CFeO2
Framework group CS[= SG(CFeO2)]
Deg. of freedom 5
Full point group C= S NOp 2
Largest Abelian subgroup CS NOp 2
Lar= gest concise Abelian subgroup C1 NOp 1
S= tandard orientation:

Center Atomic At= omic 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): 4= 7.4271405 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 functio= ns of A" symmetry.
There are 42 symmetry adapted basis functio= ns 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 elec= trons
nuclear repulsion energy 168.0152669884 Hartrees.
= NAtoms=3D 4 NActive=3D 4 NUniq=3D 4 SFac=3D 1.00D+00 NAtFMM=3D = 60 NAOKFM=3DF Big=3DF
Integral buffers will be 131072 words long. Raffenetti 2 integral format.
Two-electron integral symmetry is turne= d on.
One-electron integrals computed using PRISM.
NBasis=3D 56 = RedAO=3D T EigKep=3D 1.76D-03 NBF=3D 42 14
NBsUse=3D 56 1.00= D-06 EigRej=3D -1.00D+00 NBFU=3D 42 14
Initial guess from the che= ckpoint file: "step_000_DFT.chk"
B after Tr=3D 0.000000 = -0.000000 -0.000000
Rot=3D 0.998838 -0.000000 -0.000= 000 -0.048193 Ang=3D -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=3D 4.11D-02 ExpMax=3D 6.11= D+04 ExpMxC=3D 9.18D+03 IAcc=3D3 IRadAn=3D 5 AccDes=3D 0.00D+00
= Harris functional with IExCor=3D 402 and IRadAn=3D 5 diagonalized f= or initial guess.
HarFok: IExCor=3D 402 AccDes=3D 0.00D+00 IRadAn=3D = 5 IDoV=3D 1 UseB2=3DF ITyADJ=3D14
ICtDFT=3D 3500011 ScaDFX=3D = 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=3DF IPFlag=3D = 0 FMFlag=3D 100000 FMFlg1=3D 0
NFxFlg=3D = 0 DoJE=3DT BraDBF=3DF KetDBF=3DT FulRan=3DT
wScrn=3D 0= .000000 ICntrl=3D 500 IOpCl=3D 0 I1Cent=3D 200000004 NGrid=3D = 0
NMat0=3D 1 NMatS0=3D 1 NMatT0=3D 0 NMatD0=3D= 1 NMtDS0=3D 0 NMtDT0=3D 0
Petite list used in FoFCou.
Kee= p R1 ints in memory in symmetry-blocked form, NReq=3D2159799.
Requested= convergence on RMS density matrix=3D1.00D-08 within 128 cycles.
Reques= ted convergence on MAX density matrix=3D1.00D-06.
Requested convergence= on energy=3D1.00D-06.
No special actions if energy rises.<= br> SCF Done: E(RB3LYP) =3D -1451.86779894 A.U. after 19 cycles
= NFock=3D 19 Conv=3D0.32D-08 -V/T=3D 2.0018
Calling FoF= JK, ICntrl=3D 2127 FMM=3DF ISym2X=3D1 I1Cent=3D 0 IOpClX=3D 0 NMat=3D1= NMatS=3D1 NMatT=3D0.
***** Axes restored to original set *****

Cen= ter Atomic Forces (Hartrees/Bohr)
Number Numb= er X Y Z

1 26 = -0.002475531 0.002170910 0.000000000
2 8 -= 0.009275511 -0.015400826 0.000000000
3 6 0.0= 12873515 0.005174131 0.000000000
4 8 -0.0011= 22473 0.008055785 -0.000000000

Cartesian Forces: Max 0.015400= 826 RMS 0.007028017

GradGradGradGradGradGradGradGradGradGradGra= dGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDII= S optimizer.
FormGI is forming the generalized inverse of G from B-inve= rse, IUseBI=3D4.
Internal Forces: Max 0.017401591 RMS 0.01026= 5616
Search for a local minimum.
Step number 3 out of a maximum o= f 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=3D -2.46D-03 DEPred=3D-2.64D= -03 R=3D 9.30D-01
TightC=3DF SS=3D 1.41D+00 RLast=3D 2.91D-01 DXNew= =3D 8.4853D-01 8.7386D-01
Trust test=3D 9.30D-01 RLast=3D 2.91D-01 DXMa= xT 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 -0.0= 2335 0.04566 0.25643
A2 0.00387 -0.03883 0.0= 2611 0.01417 0.08070
A3 0.00000 -0.00000 0.0= 0000 0.00000 0.00000
A3
A3 = 0.05456
ITU=3D 1 1 0
Use linear search instead of GDIIS= .
Eigenvalues --- 0.05456 0.07570 0.11658 0.25847 0.8422= 3
Eigenvalues --- 1.45052
RFO step: Lambda=3D-2.28883397D-0= 3 EMin=3D 5.45649275D-02
Quartic linear search produced a step of -0.27= 572.
Iteration 1 RMS(Cart)=3D 0.11082651 RMS(Int)=3D 0.00968836
= Iteration 2 RMS(Cart)=3D 0.01008655 RMS(Int)=3D 0.00002336
Iteration= 3 RMS(Cart)=3D 0.00002996 RMS(Int)=3D 0.00000000
Iteration 4 RMS(C= art)=3D 0.00000000 RMS(Int)=3D 0.00000000
ClnCor: largest displaceme= nt 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 Val= ue Threshold Converged?
Maximum Force 0.017402 0.00= 0450 NO
RMS Force 0.010266 0.000300 NO
= Maximum Displacement 0.128723 0.001800 NO
RMS Displac= ement 0.114165 0.001200 NO
Predicted change in Energy=3D-1= .691720D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGra= dGradGradGrad

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 5.0= 00000
3 6 0 5.286906 9.101397 5.00= 0000
4 8 0 6.081924 9.981983 5.000= 000

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
Ful= l 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

Looks like there still will be room for some human k= nowledge in comp. chem. for a while….

It is difficult to find anything correct in the free= flowing text below.

Frank

Frank Jen= sen
Assoc. Prof.
Dept. of Chemistry
Aarhus University
https://tildeweb.au.dk/au23758= /

From: owner-chemistry+frj=3D=3Dchem.au.dk _ ccl= .net <owner-chemistry+frj=3D=3Dchem.au.dk _ ccl.net> On Behalf Of Cheng Fei Phung feiphung|hotmail.com
Sent: Thursday, March 2, 2023 2:38 PM
To: Frank Jensen <frj _ chem.au.dk>
Subject: CCL:G: Help with DFT convergence failure for Fe2CO2 in Gaus= sian software

Hi,

the following is from chatGPT, what do you guys think ?

When using the 6-311G basis set, it is common to add di= ffuse functions to improve the description of electron correlation and disp= ersion interactions. One commonly used set of diffuse functions is the "polarization-consistent basis set&qu= ot; (pcS-n, where n is an integer), which adds diffuse functions to the val= ence and polarization sets in a consistent way.

For Fe2+ ferrous ion, a suitable choice of diffuse func= tions would depend on the level of accuracy required and the size of the sy= stem. As a starting point, you could consider adding diffuse functions up to the pcS-4 level, which would add 4 sets of = diffuse functions to the 6-311G basis set.

To specify the pcS-4 basis set in Gaussian, you can use= the following basis set specification:

```

# opt umn15l/6-311++g(d,p) scrf=3D(solvent=3Dwater) geo= m=3Dconnectivity

Fe2CO2_OPT

2 3

Fe &nbs= p; 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

Fe S 4

6-311G(d,p) Fe 4,4,4,4,4,4

****

C S 1

6-311G(d,p) C 3,3,3,3,3,3

****

O S 2

6-311G(d,p) O 3,3,3,3,3,3

****

```

In this input file, the "S" keyword specifies= that diffuse functions should be added to the basis set, and the "4&q= uot; after "Fe S" indicates that 4 sets of diffuse functions should be added to the iron atom. The same format is used for the carbon a= nd oxygen atoms.

It is also worth noting that the use of solvent models,= such as the SCRF model with water as the solvent, can further improve the = accuracy of calculations by including the effects of solvation. However, the choice of solvent model and the lev= el of theory used for the calculation of solvent effects can also affect th= e accuracy of the results.

From: owner-chemistry+feiphung=3D=3Dhotmail.com:-:ccl.net= <owner-chemistry+feiphung=3D=3Dhotmail.com:-:ccl.net> on behalf of D= avid Shobe shobedavid]^[gmail.com <owner-chemistry:-:ccl.net>
Sent: Wednesday, March 1, 2023 7:53 PM
To: Phung, Cheng Fei <feiphung:-:hotmail.com>
Subject: CCL:G: Help with DFT convergence failure for Fe2CO2 in Gaus= sian software

Dear Cheng Fei Phung --

Isolated Fe^2+ is a quintuplet in the ground state. = The coordination with the CO2 molecule may change it to a different electro= nic state, most likely to a triplet.

The charge and multiplicity are specified by replaci= ng the "0 1" line with "2 5" for the quintuplet or &quo= t;2 3" for the triplet. The "++" in GaussView is a red herri= ng (if you don't know this expression, it refers to a misleading clue), as the "++" refers to diffuse functions in the basis set.

Good luck! Calculations of transition metals are dif= ficult. I should warn you that even if you get a converged SCF, it might no= t be the correct electronic state. Take a look at the manual under the keyw= ords SCF and stable for more information.

--David Shobe

On Wed, Mar 1, 2023, 2:48 AM Cheng Fei Phung feiphun= g-*-hotmail.com <owner-chemistry::ccl.net> wrote:<= /p>

Hi,

Since my messages contains the image and is longer than= a limit for general distribution,

the CCL Admin saved my message under<= /p>

http://www.ccl.net/large_message/2023-0= 2-28-LongMessage.html

so please open this link to read my response=

Note that I am doing Fe2+ ferrous ion for MOF carbon ca= pture

What do you guys think about the following xtb result f= rom https://calcus.cloud/ ?

step_000_DFT.Geometrical_Optimisation_= Result.xyz :

energy: -13.349149310898 gnorm: 0.000502022323 xt= b: 6.5.1 (579679a)

Fe 2.73292919494009 = 7.81690557181600 4.99= 999999991402

O 4.2382262993= 8734 8.62616541285678 = ;4.99975863372067

C 5.2803404963= 9189 9.19333556707946 = ;5.00051367720569

O 6.3325457192= 8068 9.75535975824776 = ;4.99972768915961

Regards,

Cheng Fei Phung

&n= bsp;

From: owner-chemistry+feiphung=3D=3Dhotmail.com_-_ccl.net <owner-c= hemistry+feiphung=3D=3Dhotmail.com_-_ccl.net> on behalf of Igors Mihailovs igorsm_._cfi.lu.lv <owner-chemistry_-_ccl.net>
Sent: Sunday, February 26, 2023 10:50 PM
To: Phung, Cheng Fei <feiphung_-_hotmail.com>
Subject: CCL:G: Re: CCL:G: Help with DFT convergence failure for Fe2= CO2 in Gaussian software

Dear Cheng Fei = Phung,

I would use something like MN15 or MN15L, and a basis set with at least som= e polarization (6-311G(d,p), for example). Especially if I had to perform s= omething like a token computation in order to get someone's experimental re= sults published.

Trying to converge B3LYP for a transition metal compound may take more time= than the options described above...

Best regards,
Igors Mihailovs
former employee at ISSP UL

On February 25, 2023 12:09:02 PM GMT+02:00, "Ch= eng Fei Phung feiphung=3D-=3Dhotmail.com" <owner-chemistry^-^ccl.net> wrote:


Sent to CCL by: "Cheng Fei  Phung" [feiphung{:}hotmail.com]
With the f=
ollowing gaussian16 gjf input file, I got some convergence failure issues.<=
br>
Could anyone help ?


Gaussian input gjf file

```%chk=3Dstep_000_DFT.chk
# opt b3lyp/6-31g geom=3Dconnectivity

Fe=
2CO2_OPT

0 1
 Fe        &=
nbsp;        2.74538330   =
; 8.28679554    5.00000000
 O    &nbs=
p;             =
4.55208397    8.06717607    5.00000000
 C&=
nbsp;           &nbs=
p;     5.30819317    9.07309328 &nb=
sp;  5.00000000
 O        &=
nbsp;         5.97838127  =
;  9.96470142    5.00000000

 1 2 1.0
 2 3 2.0=

 3 4 3.0
 4
```


Gaussian log file

```
 %chk=
=3Dstep_000_DFT.chk

 # opt b3lyp/6-31g geom=3Dconnectivity

 1/18=3D20,19=3D15,26=3D3,38=3D1,57=3D2/1,3;
 2/9=3D110,12=3D2,17=
=3D6,18=3D5,40=3D1/2;
 3/5=3D1,6=3D6,11=3D2,25=3D1,30=3D1,71=3D1,74=3D-5=
/1,2,3;
 4//1;
 5/5=3D2,38=3D5/2;
 6/7=3D2,8=3D2,9=3D2,10=3D2,28=
=3D1/1;
 7//1,2,3,16;
 1/18=3D20,19=3D15,26=3D3/3(2);
 2/9=3D110/2=
;
 99//99;
 2/9=3D110/2;
 3/5=3D1,6=3D6,11=3D2,25=3D1,30=3D1,71=3D=
1,74=3D-5/1,2,3;
 4/5=3D5,16=3D3,69=3D1/1;
 5/5=3D2,38=3D5/2;
 7//=
1,2,3,16;
 1/18=3D20,19=3D15,26=3D3/3(-5);
 2/9=3D110/2;
 6/7=3D2,=
8=3D2,9=3D2,10=3D2,19=3D2,28=3D1/1;
 99/9=3D1/99;

 Fe2CO2_OPT

 Symbolic Z-matrix:
 Charge =3D  0 Multiplicity =3D 1
 Fe &=
nbsp;           &nbs=
p;      2.74538   8.2868  =
;  5. 
 O         =
;            4.55208=
   8.06718   5. 
 C    &nbs=
p;            &=
nbsp;   5.30819   9.07309   5. 
 O&nb=
sp;            =
        5.97838   9.9647 =
   5. 
 

 GradGradGradGradGradGradGradGradGra=
dGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initializ=
ation pass.

           &nbs=
p;            &=
nbsp;  !    Initial Parameters    !
&=
nbsp;           &nbs=
p;            &=
nbsp; ! (Angstroms and Degrees)  !
 -------------------------- =
;            &n=
bsp;            =
;  --------------------------
 ! Name  Definition  &=
nbsp;           Value&nbs=
p;         Derivative Info. &n=
bsp;            =
;  !

 ! R1    R(1,2)      &nbs=
p;           1.82 &n=
bsp;         estimate D2E/DX2 =
            &nb=
sp;  !
 ! R2    R(2,3)     =
             1.=
2584         estimate D2E/DX2 =
            &nb=
sp;  !
 ! R3    R(3,4)     =
             1.=
1154         estimate D2E/DX2 =
            &nb=
sp;  !
 ! A1    A(1,2,3)    &nbs=
p;         120.0   &=
nbsp;        estimate D2E/DX2  =
;            &n=
bsp; !
 ! A2    L(2,3,4,1,-1)    &nbs=
p;    180.0         =
   estimate D2E/DX2       =
;         !
 ! A3  &nb=
sp; L(2,3,4,1,-2)         180.0&nbs=
p;           estimate D2E=
/DX2            =
;    !

 Trust Radius=3D3.00D-01 FncErr=3D1.00D-07 GrdErr=3D1.00D-06 EigMax=3D=
2.50D+02 EigMin=3D1.00D-04
 Number of steps in this run=3D  &n=
bsp;  20 maximum allowed number of steps=3D    100.
=
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
           &nb=
sp;             =
; Input orientation:        &n=
bsp;            =
;

 Center     Atomic    &nb=
sp; Atomic           =
;  Coordinates (Angstroms)
 Number     Number&n=
bsp;      Type      =
       X      &=
nbsp;    Y        &n=
bsp;  Z

      1      &n=
bsp;  26           0=
        2.745383    8.286=
796    5.000000
      2 &nb=
sp;        8    &nbs=
p;      0       =
; 4.552084    8.067176    5.000000
 &=
nbsp;    3        &n=
bsp; 6           0 &=
nbsp;      5.308193    9.073093&nbs=
p;   5.000000
      4  &nbs=
p;       8      =
;     0        5.978=
381    9.964701    5.000000

           &nbs=
p;        Distance matrix (angstroms):            &=
nbsp;       1     &n=
bsp;    2        &nb=
sp; 3          4
 &nbs=
p;   1  Fe   0.000000
     =
2  O    1.820000   0.000000
  &n=
bsp;  3  C    2.680720   1.258400 &=
nbsp; 0.000000
     4  O    3.64=
2478   2.373800   1.115400   0.000000
 Sto=
ichiometry    CFeO2
 Framework group  CS[SG(CFeO2)]<=
br> Deg. of freedom     5
 Full point group &nb=
sp;            =
   CS      NOp   2
 Largest=
 Abelian subgroup         CS &=
nbsp;    NOp   2
 Largest concise Abelian subgr=
oup C1      NOp   1
   =
;            &n=
bsp;         Standard orientation:&=
nbsp;           &nbs=
p;            <=
/o:p>

 Center     Atomic    &nb=
sp; Atomic           =
;  Coordinates (Angstroms)
 Number     Number&n=
bsp;      Type      =
       X      &=
nbsp;    Y        &n=
bsp;  Z

      1      &n=
bsp;  26           0=
       -1.018287   -0.652610 &=
nbsp; -0.000000
      2    =
      8       &=
nbsp;   0       -0.000000 &nbs=
p;  0.855864    0.000000
    &nb=
sp; 3          6  &n=
bsp;        0    &nb=
sp;   1.255302    0.767619    0.000=
000
      4      =
    8         &=
nbsp; 0        2.367956   =
; 0.689403    0.000000

 Rotational constants (GHZ):       =
   37.1744583        &nbs=
p;  2.4897380         &nb=
sp; 2.3334561
 Standard basis: 6-31G (6D, 7F)
 There are  &=
nbsp; 42 symmetry adapted cartesian basis functions of A'  symmetry. There are    14 symmetry adapted cartesian basis function=
s of A"  symmetry.
 There are    42 symmetry ad=
apted basis functions of A'  symmetry.
 There are   =
 14 symmetry adapted basis functions of A"  symmetry.
 &n=
bsp;  56 basis functions,   160 primitive gaussians, &n=
bsp;  56 cartesian basis functions
    24 alpha elec=
trons       24 beta electrons
  =
     nuclear repulsion energy    &n=
bsp;  178.7145642873 Hartrees.
 NAtoms=3D    4 NActi=
ve=3D    4 NUniq=3D    4 SFac=3D 1.00D+00 NAt=
FMM=3D   60 NAOKFM=3DF Big=3DF
 Integral buffers will be =
   131072 words long.
 Raffenetti 2 integral format.
 Two-e=
lectron integral symmetry is turned on.
 One-electron integrals computed=
 using PRISM.
 NBasis=3D    56 RedAO=3D T EigKep=3D =
 1.76D-03  NBF=3D    42    14
 NBsUse=
=3D    56 1.00D-06 EigRej=3D -1.00D+00 NBFU=3D  &n=
bsp; 42    14
 ExpMin=3D 4.11D-02 ExpMax=3D 6.11D+04 ExpM=
xC=3D 9.18D+03 IAcc=3D3 IRadAn=3D       =
  5 AccDes=3D 0.00D+00
 Harris functional with IExCor=3D  402 =
and IRadAn=3D       5 diagonalized for initia=
l guess.
 HarFok:  IExCor=3D  402 AccDes=3D 0.00D+00 IRadAn=3D=
         5 IDoV=3D 1 UseB2=3DF ITyA=
DJ=3D14
 ICtDFT=3D  3500011 ScaDFX=3D  1.000000  1.000000=
  1.000000  1.000000
 FoFCou: FMM=3DF IPFlag=3D  &nb=
sp;        0 FMFlag=3D   =
   100000 FMFlg1=3D        &nb=
sp;  0
         NFxFlg=
=3D           0 DoJE=3DT =
BraDBF=3DF KetDBF=3DT FulRan=3DT
      &nb=
sp;  wScrn=3D  0.000000 ICntrl=3D     &n=
bsp; 500 IOpCl=3D  0 I1Cent=3D   200000004 NGrid=3D &nb=
sp;         0
   =
      NMat0=3D    1 NMatS0=3D =
     1 NMatT0=3D    0 NMatD0=3D &nb=
sp;  1 NMtDS0=3D    0 NMtDT0=3D    0
=
 Petite list used in FoFCou.
 Initial guess orbital symmetries:
 =
;      Occupied  (A') (A') (A') (A') (A"=
) (A') (A') (A') (A') (A')
       &nb=
sp;         (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')
 =
;            &n=
bsp;   (A") (A') (A') (A") (A') (A') (A') (A") (A'=
) (A')
           =
;      (A') (A") (A') (A') (A') (A") (A&=
quot;) (A') (A') (A')
        &n=
bsp;        (A') (A')
 The electronic=
 state of the initial guess is 1-A'.
 Keep R1 ints in memory in symmetry=
-blocked form, NReq=3D2159799.
 Requested convergence on RMS density mat=
rix=3D1.00D-08 within 128 cycles.
 Requested convergence on MAX density =
matrix=3D1.00D-06.
 Requested convergence on    &nbs=
p;        energy=3D1.00D-06.
 No spec=
ial actions if energy rises.
 EnCoef did     3 forwa=
rd-backward iterations
 EnCoef did   100 forward-backward iter=
ations
 EnCoef did     2 forward-backward iterations=

 EnCoef did     2 forward-backward iterations
 S=
CF Done:  E(RB3LYP) =3D  -1451.84990065     A=
.U. after   22 cycles
      &nbs=
p;     NFock=3D 22  Conv=3D0.66D-08  &nb=
sp;  -V/T=3D 2.0016

 ******************************************=
****************************

      &nb=
sp;     Population analysis using the SCF Density.
<=
br> **********************************************************************<=
br>
 Orbital symmetries:
       Occupie=
d  (A') (A') (A') (A') (A") (A') (A') (A') (A') (A')
 &nb=
sp;            =
   (A") (A') (A') (A') (A') (A') (A") (A') (A') (A"=
;)
           &nb=
sp;     (A') (A') (A") (A')
   &=
nbsp;   Virtual   (A") (A') (A") (A') (A') (A=
") (A') (A') (A') (A')
       &n=
bsp;         (A") (A') (A') (A=
") (A') (A') (A') (A") (A') (A')
     =
;            (A') (A=
") (A') (A') (A') (A") (A') (A") (A') (A')
  &n=
bsp;            =
;  (A') (A')
 The electronic state is 1-A'.
 Alpha  occ. ei=
genvalues -- -256.04016 -29.99951 -25.87326 -25.85859 -25.85805
 Alpha&n=
bsp; occ. eigenvalues --  -19.31120 -19.28742 -10.45249  -3.41064=
  -2.20510
 Alpha  occ. eigenvalues --   -2.17421&nb=
sp; -2.16694  -1.26882  -1.17261  -0.64217
 Alpha  o=
cc. eigenvalues --   -0.58881  -0.57965  -0.57594 =
 -0.44473  -0.43175
 Alpha  occ. eigenvalues --   -0=
.22416  -0.22137  -0.20382  -0.15336
 Alpha virt. eigenva=
lues --   -0.07558  -0.07420  -0.03518  -0.03067&n=
bsp; -0.02764
 Alpha virt. eigenvalues --   -0.00807 &nbs=
p; 0.00082   0.10567   0.12952   0.29804
 =
Alpha virt. eigenvalues --    0.31948   0.36712&nb=
sp;  0.41870   0.45104   0.54770
 Alpha virt. e=
igenvalues --    0.63606   0.74556   0.8=
5137   0.88355   0.92857
 Alpha virt. eigenvalues --=
    0.96917   1.00808   1.01595 &nb=
sp; 1.25495   1.50958
 Alpha virt. eigenvalues --  &=
nbsp; 1.51252   1.55992   1.59723   1.70732&n=
bsp;  1.86833
 Alpha virt. eigenvalues --    2.01356=
  20.37339
          C=
ondensed to atoms (all electrons):
      &=
nbsp;        1    &n=
bsp;     2       &nb=
sp;  3          4
&nbs=
p;    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
   &n=
bsp; 4  O   -0.030239   0.010116   0.417=
125   7.724230
 Mulliken charges:
    &=
nbsp;          1
 &nbs=
p;   1  Fe  -0.060803
     2&nbs=
p; O   -0.424929
     3  C  &nbs=
p; 0.606964
     4  O   -0.12123=
2
 Sum of Mulliken charges =3D  -0.00000
 Mulliken charges with =
hydrogens summed into heavy atoms:
      &=
nbsp;        1
   &nbs=
p; 1  Fe  -0.060803
     2  O &n=
bsp; -0.424929
     3  C    0.60=
6964
     4  O   -0.121232
 Electr=
onic spatial extent (au):  <R**2>=3D    &nbs=
p;       453.0609
 Charge=3D  &n=
bsp;          -0.0000 electron=
s
 Dipole moment (field-independent basis, Debye):
   =
 X=3D           &nbs=
p;  1.6708    Y=3D      &=
nbsp;       1.8514    Z=3D&nbs=
p;            -0.000=
0  Tot=3D          &=
nbsp;   2.4938
 Quadrupole moment (field-independent basis, De=
bye-Ang):
   XX=3D       &n=
bsp;    -35.0872   YY=3D    &n=
bsp;       -34.7815   ZZ=3D &n=
bsp;          -32.5686
&nbs=
p;  XY=3D          &=
nbsp;   0.8912   XZ=3D     &nb=
sp;        0.0000   YZ=3D =
;             0=
.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):=

   XX=3D         =
;    -0.9415   YY=3D     =
        -0.6357   ZZ=3D &=
nbsp;            1.5=
772
   XY=3D        &n=
bsp;     0.8912   XZ=3D   &nbs=
p;          0.0000  =
 YZ=3D           &nb=
sp;  0.0000
 Octapole moment (field-independent basis, Debye-Ang**2=
):
  XXX=3D         &n=
bsp;   -8.4875  YYY=3D       &=
nbsp;      8.6001  ZZZ=3D  &nb=
sp;          -0.0000  XYY=
=3D            =
  3.5470
  XXY=3D       &nb=
sp;      1.7153  XXZ=3D   &nbs=
p;          0.0000  XZZ=
=3D            =
  0.7336  YZZ=3D        &=
nbsp;     1.9407
  YYZ=3D   &nbs=
p;         -0.0000  XYZ=3D&nbs=
p;            -0.000=
0
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=
=3D           -415.5041 Y=
YYY=3D           -171.103=
9 ZZZZ=3D           =
 -55.1637 XXXY=3D         &nbs=
p;  -84.4690
 XXXZ=3D       &nbs=
p;      0.0000 YYYX=3D    &nbs=
p;       -75.7822 YYYZ=3D   &n=
bsp;          0.0000 ZZZX=3D&n=
bsp;            =
; 0.0000
 ZZZY=3D          =
    0.0000 XXYY=3D      &=
nbsp;     -90.7121 XXZZ=3D     =
;       -70.9019 YYZZ=3D   &nb=
sp;        -36.9432
 XXYZ=3D &nb=
sp;            0.000=
0 YYXZ=3D           =
   0.0000 ZZXY=3D        =
    -24.7602
 N-N=3D 1.787145642873D+02 E-N=3D-3.80762687=
5025D+03  KE=3D 1.449497603530D+03
 Symmetry A'   KE=3D 1=
.287179877057D+03
 Symmetry A"   KE=3D 1.623177264732D+02=

 Calling FoFJK, ICntrl=3D      2127 FMM=3DF IS=
ym2X=3D1 I1Cent=3D 0 IOpClX=3D 0 NMat=3D1 NMatS=3D1 NMatT=3D0.
 ***** Ax=
es restored to original set *****

 Center     Atomic      &=
nbsp;           &nbs=
p;Forces (Hartrees/Bohr)
 Number     Number &nb=
sp;            X&nbs=
p;             =
Y            &n=
bsp; Z

      1       2=
6          -0.048820174 &=
nbsp;  0.005157682    0.000000000
   =
   2        8   =
;        0.068584660    0=
.015861998    0.000000000
      =
3        6     =
     -0.104728901   -0.126023309  &=
nbsp; 0.000000000
      4   &nbs=
p;    8         =
;  0.084964415    0.105003629   -0.000000000<=
o:p>

 Cartesian Forces:  Max     0.126023309 RMS&n=
bsp;    0.066118707

 GradGradGradGradGradGradGradGrad=
GradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI=
 is forming the generalized inverse of G from B-inverse, IUseBI=3D4.
 In=
ternal  Forces:  Max     0.134986320 RMS =
;    0.059949734
 Search for a local minimum.
 Step nu=
mber   1 out of a maximum of   20
 All quantities pr=
inted in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- =
RFO/linear search
 Second derivative matrix not updated -- first step. The second derivative matrix:
      &nb=
sp;             =
;      R1      =
  R2        R3   &nb=
sp;    A1        A2
&n=
bsp;          R1  &n=
bsp;        0.22791
   =
;        R2     =
;      0.00000   0.80209
  =
         R3    =
       0.00000   0.00000  =
; 1.62060
           A=
1           0.00000 =
  0.00000   0.00000   0.25000
   =
;        A2     &nbs=
p;     0.00000   0.00000   0.0=
0000   0.00000   0.05456
    &nb=
sp;      A3      &nb=
sp;    0.00000   0.00000   0.00000 =
  0.00000   0.00000
      &=
nbsp;           &nbs=
p;       A3
     =
      A3       =
    0.05456
 ITU=3D  0
     E=
igenvalues ---    0.05456   0.05456   0.=
22791   0.25000   0.80209
     E=
igenvalues ---    1.62060
 RFO step:  Lambda=3D-2.30=
438557D-02 EMin=3D 5.45649275D-02
 Linear search not attempted -- first =
point.
 Iteration  1 RMS(Cart)=3D  0.10911805 RMS(Int)=3D =
; 0.00403264
 Iteration  2 RMS(Cart)=3D  0.00524126 RMS(Int)=
=3D  0.00001569
 Iteration  3 RMS(Cart)=3D  0.00001737 RM=
S(Int)=3D  0.00000000
 Iteration  4 RMS(Cart)=3D  0.00000=
000 RMS(Int)=3D  0.00000000
 ClnCor:  largest displacement fro=
m symmetrization is 2.67D-10 for atom     3.
 Variab=
le       Old X    -DE/DX =
  Delta X   Delta X   Delta X   &nb=
sp; New X
          &n=
bsp;            =
;          (Linear)  =
;  (Quad)   (Total)
    R1  &nbs=
p;     3.43930   0.04909   0.00000&=
nbsp;  0.19560   0.19560   3.63490
  =
  R2        2.37803  -0.02868&=
nbsp;  0.00000  -0.03476  -0.03476   2.34327
&n=
bsp;   R3        2.10780 =
  0.13499   0.00000   0.08213   0.08213&=
nbsp;  2.18993
    A1     &=
nbsp;  2.09440   0.00265   0.00000   0.0=
0969   0.00969   2.10408
    A2 =
       3.14159   0.01018  =
; 0.00000   0.13112   0.13112   3.27271
&n=
bsp;   A3        3.14159 =
  0.00000   0.00000   0.00000   0.00000&=
nbsp;  3.14159
         Ite=
m            &n=
bsp;  Value     Threshold  Converged?
 Max=
imum Force           =
; 0.134986     0.000450     NO 
=
 RMS     Force      =
      0.059950     0.000300&nb=
sp;    NO 
 Maximum Displacement   &n=
bsp; 0.164913     0.001800     NO <=
br> RMS     Displacement     0=
.111408     0.001200     NO 
&nb=
sp;Predicted change in Energy=3D-1.225354D-02
 GradGradGradGradGradGradG=
radGradGradGradGradGradGradGradGradGradGradGrad

   &n=
bsp;            =
;          Input orientation:&=
nbsp;           &nbs=
p;             =

 Center     Atomic    &nb=
sp; Atomic           =
;  Coordinates (Angstroms)
 Number     Number&n=
bsp;      Type      =
       X      &=
nbsp;    Y        &n=
bsp;  Z

      1      &n=
bsp;  26           0=
        2.658115    8.232=
499    5.000000
      2 &nb=
sp;        8    &nbs=
p;      0       =
; 4.576263    8.089032    5.000000
 &=
nbsp;    3        &n=
bsp; 6           0 &=
nbsp;      5.284531    9.106861&nbs=
p;   5.000000
      4  &nbs=
p;       8      =
;     0        6.065=
132    9.963375    5.000000

           &nbs=
p;        Distance matrix (angstroms):            &=
nbsp;       1     &n=
bsp;    2        &nb=
sp; 3          4
 &nbs=
p;   1  Fe   0.000000
     =
2  O    1.923506   0.000000
  &n=
bsp;  3  C    2.768135   1.240008 &=
nbsp; 0.000000
     4  O    3.82=
1478   2.393719   1.158859   0.000000
 Sto=
ichiometry    CFeO2
 Framework group  CS[SG(CFeO2)]<=
br> Deg. of freedom     5
 Full point group &nb=
sp;            =
   CS      NOp   2
 Largest=
 Abelian subgroup         CS &=
nbsp;    NOp   2
 Largest concise Abelian subgr=
oup C1      NOp   1
   =
;            &n=
bsp;         Standard orientation: =
            &nb=
sp;           <=
/o:p>

 Center     Atomic    &nb=
sp; Atomic           =
;  Coordinates (Angstroms)
 Number     Number&n=
bsp;      Type      =
       X      &=
nbsp;    Y        &n=
bsp;  Z

      1      &n=
bsp;  26           0=
       -1.022093   -0.757193 &=
nbsp; -0.000000
      2    =
      8       &=
nbsp;   0        0.000000 =
;   0.872286    0.000000
   &nbs=
p;  3          6 &nb=
sp;         0   &nbs=
p;    1.239558    0.838897    =
0.000000
      4     &=
nbsp;    8        &n=
bsp;  0        2.392133  =
  0.959419    0.000000

 Rotational constants (GHZ):       =
   40.3135828        &nbs=
p;  2.2660782         &nb=
sp; 2.1454781
 Standard basis: 6-31G (6D, 7F)
 There are  &=
nbsp; 42 symmetry adapted cartesian basis functions of A'  symmetry. There are    14 symmetry adapted cartesian basis function=
s of A"  symmetry.
 There are    42 symmetry ad=
apted basis functions of A'  symmetry.
 There are   =
 14 symmetry adapted basis functions of A"  symmetry.
 &n=
bsp;  56 basis functions,   160 primitive gaussians, &n=
bsp;  56 cartesian basis functions
    24 alpha elec=
trons       24 beta electrons
  =
     nuclear repulsion energy    &n=
bsp;  172.3989508234 Hartrees.
 NAtoms=3D    4 NActi=
ve=3D    4 NUniq=3D    4 SFac=3D 1.00D+00 NAt=
FMM=3D   60 NAOKFM=3DF Big=3DF
 Integral buffers will be =
   131072 words long.
 Raffenetti 2 integral format.
 Two-e=
lectron integral symmetry is turned on.
 One-electron integrals computed=
 using PRISM.
 NBasis=3D    56 RedAO=3D T EigKep=3D =
 1.76D-03  NBF=3D    42    14
 NBsUse=
=3D    56 1.00D-06 EigRej=3D -1.00D+00 NBFU=3D  &n=
bsp; 42    14
 Initial guess from the checkpoint file:&nb=
sp; "step_000_DFT.chk"
 B after Tr=3D     =
0.000000    0.000000   -0.000000
  &n=
bsp;      Rot=3D    0.999288 &=
nbsp; -0.000000   -0.000000   -0.037733 Ang=3D  -4=
.32 deg.
 Initial guess orbital symmetries:
    &=
nbsp;  Occupied  (A') (A') (A') (A') (A") (A') (A') (A') (A'=
) (A')
           =
;      (A") (A') (A') (A') (A') (A') (A"=
) (A') (A') (A")
        &n=
bsp;        (A') (A') (A") (A')
=
       Virtual   (A") (A') (A&=
quot;) (A') (A') (A") (A') (A') (A') (A')
    &=
nbsp;            (A&=
quot;) (A') (A') (A") (A') (A') (A') (A") (A') (A')
 &nbs=
p;            &=
nbsp;  (A') (A") (A') (A') (A') (A") (A') (A") (A') (A'=
)
           &nbs=
p;     (A') (A')
 ExpMin=3D 4.11D-02 ExpMax=3D 6.11D=
+04 ExpMxC=3D 9.18D+03 IAcc=3D3 IRadAn=3D     &nbs=
p;   5 AccDes=3D 0.00D+00
 Harris functional with IExCor=3D&nb=
sp; 402 and IRadAn=3D       5 diagonalized fo=
r initial guess.
 HarFok:  IExCor=3D  402 AccDes=3D 0.00D+00 I=
RadAn=3D         5 IDoV=3D 1 UseB2=
=3DF ITyADJ=3D14
 ICtDFT=3D  3500011 ScaDFX=3D  1.000000 =
 1.000000  1.000000  1.000000
 FoFCou: FMM=3DF IPFlag=3D =
          0 FMFlag=3D &nb=
sp;    100000 FMFlg1=3D      &=
nbsp;    0
       &nbs=
p; NFxFlg=3D           0 =
DoJE=3DT BraDBF=3DF KetDBF=3DT FulRan=3DT
     =
    wScrn=3D  0.000000 ICntrl=3D    =
;   500 IOpCl=3D  0 I1Cent=3D   200000004 NGrid=3D=
           0
 &nb=
sp;       NMat0=3D    1 NMatS0=
=3D      1 NMatT0=3D    0 NMatD0=3D=
    1 NMtDS0=3D    0 NMtDT0=3D  &nb=
sp; 0
 Petite list used in FoFCou.
 Keep R1 ints in memory in symmetr=
y-blocked form, NReq=3D2159799.
 Requested convergence on RMS density ma=
trix=3D1.00D-08 within 128 cycles.
 Requested convergence on MAX density=
 matrix=3D1.00D-06.
 Requested convergence on    &nb=
sp;        energy=3D1.00D-06.
 No spe=
cial actions if energy rises.
 SCF Done:  E(RB3LYP) =3D  -1451=
.86533909     A.U. after   18 cycles
 =
;           NFock=3D 18&n=
bsp; Conv=3D0.23D-08     -V/T=3D 2.0018
 Calling FoF=
JK, ICntrl=3D      2127 FMM=3DF ISym2X=3D1 I1Cent=
=3D 0 IOpClX=3D 0 NMat=3D1 NMatS=3D1 NMatT=3D0.
 ***** Axes restored to =
original set *****

 Center     Atomic     &n=
bsp;            =
; Forces (Hartrees/Bohr)
 Number     Number &nb=
sp;            X&nbs=
p;             =
Y            &n=
bsp; Z

      1       2=
6          -0.021775369 &=
nbsp;  0.002114287    0.000000000
   =
   2        8   =
;        0.036955110    0=
.014737157    0.000000000
      =
3        6     =
     -0.039695691   -0.040384091  &=
nbsp; 0.000000000
      4   &nbs=
p;    8         =
;  0.024515951    0.023532647   -0.000000000<=
o:p>

 Cartesian Forces:  Max     0.040384091 RMS&n=
bsp;    0.023135364

 GradGradGradGradGradGradGradGrad=
GradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using =
GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G =
> from B-inverse, IUseBI=3D4.
 Internal  Forces:  Max  =
;   0.033908365 RMS     0.018980685
 Searc=
h for a local minimum.
 Step number   2 out of a maximum of&nb=
sp;  20
 All quantities printed in internal units (Hartrees-Bohrs-R=
adians)
 Mixed Optimization -- RFO/linear search
 Update second deriv=
atives using D2CorX and points    1    2
 =
DE=3D -1.54D-02 DEPred=3D-1.23D-02 R=3D 1.26D+00
 TightC=3DF SS=3D =
 1.41D+00  RLast=3D 2.52D-01 DXNew=3D 5.0454D-01 7.5596D-01
 Trust =
test=3D 1.26D+00 RLast=3D 2.52D-01 DXMaxT set to 5.05D-01
 The second de=
rivative matrix:
          =
            &nb=
sp;   R1        R2 &=
nbsp;      R3      &=
nbsp; A1        A2
   =
        R1     =
      0.18668
     &nb=
sp;     R2       &nb=
sp;   0.04604   0.76870
    &nbs=
p;      R3      &nbs=
p;   -0.08608   0.12904   1.50110
 &n=
bsp;         A1   &n=
bsp;       0.00316   0.00128 &=
nbsp; 0.01538   0.25104
       &=
nbsp;   A2        &n=
bsp; -0.00501   0.00702  -0.00784   0.00077 &=
nbsp; 0.05407
         &nbs=
p; A3           0.00000&n=
bsp; -0.00000   0.00000   0.00000   0.00000            &=
nbsp;           &nbs=
p; A3
           A3&nb=
sp;          0.05456
 ITU=
=3D  1  0
 Use linear search instead of GDIIS.
  =
   Eigenvalues ---    0.05364   0.05456&=
nbsp;  0.17607   0.25109   0.75296
  =
   Eigenvalues ---    1.52783
 RFO step:  =
Lambda=3D-2.40357398D-03 EMin=3D 5.36398691D-02
 Quartic linear search p=
roduced a step of  0.74433.
 Iteration  1 RMS(Cart)=3D  0=
.12055350 RMS(Int)=3D  0.00970928
 Iteration  2 RMS(Cart)=3D&n=
bsp; 0.01171440 RMS(Int)=3D  0.00007671
 Iteration  3 RMS(Cart=
)=3D  0.00008339 RMS(Int)=3D  0.00000000
 Iteration  4 RM=
S(Cart)=3D  0.00000000 RMS(Int)=3D  0.00000000
 ClnCor:  =
largest displacement from symmetrization is 4.24D-12 for atom  &n=
bsp;  3.
 Variable       Old X &=
nbsp;  -DE/DX   Delta X   Delta X   Delt=
a X     New X
      &n=
bsp;            =
;            &n=
bsp; (Linear)    (Quad)   (Total)
  &=
nbsp; R1        3.63490   0.02=
187   0.14559   0.04745   0.19304  =
 3.82794
    R2       =
 2.34327  -0.02250  -0.02587  -0.02538  -0.05125 &=
nbsp; 2.29202
    R3      &=
nbsp; 2.18993   0.03391   0.06113  -0.01980 &=
nbsp; 0.04133   2.23126
    A1   =
;     2.10408  -0.00172   0.00721  =
-0.01780  -0.01059   2.09349
    A2 &=
nbsp;      3.27271   0.00495  =
 0.09759   0.11009   0.20769   3.48040
&nb=
sp;   A3        3.14159 &=
nbsp; 0.00000   0.00000   0.00000   0.00000&n=
bsp;  3.14159
         Item=
            &nb=
sp;  Value     Threshold  Converged?
 Maxi=
mum Force           =
 0.033908     0.000450     NO 
&=
nbsp;RMS     Force      &=
nbsp;     0.018981     0.000300&nbs=
p;    NO 
 Maximum Displacement   &nb=
sp; 0.157853     0.001800     NO  RMS     Displacement     0.=
126480     0.001200     NO 
&nbs=
p;Predicted change in Energy=3D-2.644271D-03
 GradGradGradGradGradGradGr=
adGradGradGradGradGradGradGradGradGradGradGrad

   &nb=
sp;            =
          Input orientation:&n=
bsp;            &nbs=
p;            <=
o:p>

 Center     Atomic    &nb=
sp; Atomic           =
;  Coordinates (Angstroms)
 Number     Number&n=
bsp;      Type      =
       X      &=
nbsp;    Y        &n=
bsp;  Z

      1      &n=
bsp;  26           0=
        2.586226    8.170=
844    5.000000
      2 &nb=
sp;        8    &nbs=
p;      0       =
; 4.611490    8.130764    5.000000
 &=
nbsp;    3        &n=
bsp; 6           0 &=
nbsp;      5.237660    9.169515&nbs=
p;   5.000000
      4  &nbs=
p;       8      =
;     0        6.148=
665    9.920644    5.000000

           &nbs=
p;        Distance matrix (angstroms):            &=
nbsp;       1     &n=
bsp;    2        &nb=
sp; 3          4
 &nbs=
p;   1  Fe   0.000000
     =
2  O    2.025661   0.000000
  &n=
bsp;  3  C    2.833275   1.212885 &=
nbsp; 0.000000
     4  O    3.96=
8976   2.359359   1.180730   0.000000
 Sto=
ichiometry    CFeO2
 Framework group  CS[SG(CFeO2)]<=
br> Deg. of freedom     5
 Full point group &nb=
sp;            =
   CS      NOp   2
 Largest=
 Abelian subgroup         CS &=
nbsp;    NOp   2
 Largest concise Abelian subgr=
oup C1      NOp   1
   =
;            &n=
bsp;         Standard orientation:&=
nbsp;           &nbs=
p;            <=
/o:p>

 Center     Atomic    &nb=
sp; Atomic           =
;  Coordinates (Angstroms)
 Number     Number&n=
bsp;      Type      =
       X      &=
nbsp;    Y        &n=
bsp;  Z

      1      &n=
bsp;  26           0=
       -0.994550   -0.879340 &=
nbsp; -0.000000
      2    =
      8       &=
nbsp;   0       -0.000000 &nbs=
p;  0.885361    0.000000
    &nb=
sp; 3          6  &n=
bsp;        0    &nb=
sp;   1.212831    0.896868    0.000=
000
      4      =
    8         &=
nbsp; 0        2.322666   =
; 1.299844    0.000000

 Rotational constants (GHZ):       =
   47.4271405        &nbs=
p;  2.0987230         &nb=
sp; 2.0097869
 Standard basis: 6-31G (6D, 7F)
 There are  &=
nbsp; 42 symmetry adapted cartesian basis functions of A'  symmetry. There are    14 symmetry adapted cartesian basis function=
s of A"  symmetry.
 There are    42 symmetry ad=
apted basis functions of A'  symmetry.
 There are   =
 14 symmetry adapted basis functions of A"  symmetry.
 &n=
bsp;  56 basis functions,   160 primitive gaussians, &n=
bsp;  56 cartesian basis functions
    24 alpha elec=
trons       24 beta electrons
  =
     nuclear repulsion energy    &n=
bsp;  168.0152669884 Hartrees.
 NAtoms=3D    4 NActi=
ve=3D    4 NUniq=3D    4 SFac=3D 1.00D+00 NAt=
FMM=3D   60 NAOKFM=3DF Big=3DF
 Integral buffers will be =
   131072 words long.
 Raffenetti 2 integral format.
 Two-e=
lectron integral symmetry is turned on.
 One-electron integrals computed=
 using PRISM.
 NBasis=3D    56 RedAO=3D T EigKep=3D =
 1.76D-03  NBF=3D    42    14
 NBsUse=
=3D    56 1.00D-06 EigRej=3D -1.00D+00 NBFU=3D  &n=
bsp; 42    14
 Initial guess from the checkpoint file:&nb=
sp; "step_000_DFT.chk"
 B after Tr=3D     =
0.000000   -0.000000   -0.000000
   &=
nbsp;     Rot=3D    0.998838  =
 -0.000000   -0.000000   -0.048193 Ang=3D  -5.52 d=
eg.
 Initial guess orbital symmetries:
     =
  Occupied  (A') (A') (A') (A') (A") (A') (A') (A') (A') (A'=
)
           &nbs=
p;     (A") (A') (A') (A') (A') (A') (A") (A'=
) (A') (A")
         &=
nbsp;       (A') (A') (A") (A')
 =
;      Virtual   (A') (A") (A') (A&=
quot;) (A') (A") (A') (A') (A') (A')
     =
            (A"=
) (A') (A') (A") (A') (A') (A') (A") (A') (A')
  &nb=
sp;            =
  (A') (A") (A') (A') (A') (A") (A') (A") (A') (A')
=
            &nb=
sp;    (A') (A')
 ExpMin=3D 4.11D-02 ExpMax=3D 6.11D+04 E=
xpMxC=3D 9.18D+03 IAcc=3D3 IRadAn=3D      &nb=
sp;  5 AccDes=3D 0.00D+00
 Harris functional with IExCor=3D  4=
02 and IRadAn=3D       5 diagonalized for ini=
tial guess.
 HarFok:  IExCor=3D  402 AccDes=3D 0.00D+00 IRadAn=
=3D         5 IDoV=3D 1 UseB2=3DF I=
TyADJ=3D14
 ICtDFT=3D  3500011 ScaDFX=3D  1.000000  1.000=
000  1.000000  1.000000
 FoFCou: FMM=3DF IPFlag=3D  =
         0 FMFlag=3D  &nb=
sp;   100000 FMFlg1=3D       &=
nbsp;   0
         NFx=
Flg=3D           0 DoJE=
=3DT BraDBF=3DF KetDBF=3DT FulRan=3DT
     &nbs=
p;   wScrn=3D  0.000000 ICntrl=3D    &nb=
sp;  500 IOpCl=3D  0 I1Cent=3D   200000004 NGrid=3D&nbs=
p;          0
  &=
nbsp;      NMat0=3D    1 NMatS0=3D&=
nbsp;     1 NMatT0=3D    0 NMatD0=3D&nbs=
p;   1 NMtDS0=3D    0 NMtDT0=3D    =
0
 Petite list used in FoFCou.
 Keep R1 ints in memory in symmetry-bl=
ocked form, NReq=3D2159799.
 Requested convergence on RMS density matrix=
=3D1.00D-08 within 128 cycles.
 Requested convergence on MAX density mat=
rix=3D1.00D-06.
 Requested convergence on     &=
nbsp;       energy=3D1.00D-06.
 No special=
 actions if energy rises.
 SCF Done:  E(RB3LYP) =3D  -1451.867=
79894     A.U. after   19 cycles
 &nb=
sp;          NFock=3D 19 =
 Conv=3D0.32D-08     -V/T=3D 2.0018
 Calling FoFJK, =
ICntrl=3D      2127 FMM=3DF ISym2X=3D1 I1Cent=3D 0=
 IOpClX=3D 0 NMat=3D1 NMatS=3D1 NMatT=3D0.
 ***** Axes restored to origi=
nal set *****

 Center     Atomic     &n=
bsp;            =
; Forces (Hartrees/Bohr)
 Number     Number &nb=
sp;            X&nbs=
p;             =
Y             &=
nbsp;Z

      1       2=
6          -0.002475531 &=
nbsp;  0.002170910    0.000000000
   =
   2        8   =
;       -0.009275511   -0.015400826=
    0.000000000
      3 &nb=
sp;      6      &nbs=
p;    0.012873515    0.005174131  &=
nbsp; 0.000000000
      4   &nbs=
p;    8         =
; -0.001122473    0.008055785   -0.000000000<=
/o:p>

 Cartesian Forces:  Max     0.015400826 RMS&n=
bsp;    0.007028017

 GradGradGradGradGradGradGradGrad=
GradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using =
GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G =
> from B-inverse, IUseBI=3D4.
 Internal  Forces:  Max  =
;   0.017401591 RMS     0.010265616
 Searc=
h for a local minimum.
 Step number   3 out of a maximum of&nb=
sp;  20
 All quantities printed in internal units (Hartrees-Bohrs-R=
adians)
 Mixed Optimization -- RFO/linear search
 Update second deriv=
atives using D2CorX and points    1    2 =
;   3
 DE=3D -2.46D-03 DEPred=3D-2.64D-03 R=3D 9.30D-01
 Ti=
ghtC=3DF SS=3D  1.41D+00  RLast=3D 2.91D-01 DXNew=3D 8.4853D-01 8=
.7386D-01
 Trust test=3D 9.30D-01 RLast=3D 2.91D-01 DXMaxT set to 8.49D-=
01
 The second derivative matrix:
      =
;            &n=
bsp;       R1     &n=
bsp;  R2        R3   =
;     A1        A2           R1 &nbs=
p;         0.14042
  &=
nbsp;        R2    &=
nbsp;      0.04009   0.84593
  &=
nbsp;        R3   &n=
bsp;      -0.15330   0.08559  =
 1.42002
           A1=
           0.01583  =
-0.02335   0.04566   0.25643
    =
;       A2      =
;     0.00387  -0.03883   0.02611 &=
nbsp; 0.01417   0.08070
      &n=
bsp;    A3        &n=
bsp;  0.00000  -0.00000   0.00000   0.00000&n=
bsp;  0.00000
         =
;            &n=
bsp;    A3
       &nbs=
p;   A3         &nbs=
p; 0.05456
 ITU=3D  1  1  0
 Use linear search instead=
 of GDIIS.
     Eigenvalues ---    0.=
05456   0.07570   0.11658   0.25847 &nbs=
p; 0.84223
     Eigenvalues ---    1.=
45052
 RFO step:  Lambda=3D-2.28883397D-03 EMin=3D 5.45649275D-02 Quartic linear search produced a step of -0.27572.
 Iteration  1=
 RMS(Cart)=3D  0.11082651 RMS(Int)=3D  0.00968836
 Iteration&n=
bsp; 2 RMS(Cart)=3D  0.01008655 RMS(Int)=3D  0.00002336
 Itera=
tion  3 RMS(Cart)=3D  0.00002996 RMS(Int)=3D  0.00000000
=
 Iteration  4 RMS(Cart)=3D  0.00000000 RMS(Int)=3D  0.000000=
00
 ClnCor:  largest displacement from symmetrization is 3.37D-09 f=
or atom     3.
 Variable    &nbs=
p;  Old X    -DE/DX   Delta X   Del=
ta X   Delta X     New X
   =
;            &n=
bsp;            =
;     (Linear)    (Quad)   (To=
tal)
    R1        3.8=
2794   0.00252  -0.05323   0.09099   0.0=
3776   3.86570
    R2    &n=
bsp;   2.29202   0.01740   0.01413  -0.0=
0542   0.00871   2.30074
    R3 =
       2.23126   0.00426  -0.0=
1140   0.02206   0.01067   2.24192
 &=
nbsp;  A1        2.09349  -0.0=
0809   0.00292  -0.02802  -0.02510   2.06839<=
br>    A2        3.48040&=
nbsp; -0.01548  -0.05726  -0.11944  -0.17670   3.3=
0370
    A3        3.1=
4159   0.00000   0.00000   0.00000  =
; 0.00000   3.14159
       =
  Item          &nbs=
p;    Value     Threshold  Converge=
d?
 Maximum Force         &=
nbsp;  0.017402     0.000450   &nbs=
p; NO 
 RMS     Force    &n=
bsp;       0.010266     0=
.000300     NO 
 Maximum Displacement &nbs=
p;   0.128723     0.001800   &=
nbsp; NO 
 RMS     Displacement  &nbs=
p;  0.114165     0.001200     =
NO 
 Predicted change in Energy=3D-1.691720D-03
 GradGradGradGra=
dGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 &nbs=
p;            &=
nbsp;           Input ori=
entation:           =
            &nb=
sp;

 Center     Atomic    &nb=
sp; Atomic           =
;  Coordinates (Angstroms)
 Number     Number&n=
bsp;      Type      =
       X      &=
nbsp;    Y        &n=
bsp;  Z

      1      &n=
bsp;  26           0=
        2.587635    8.230=
504    5.000000
      2 &nb=
sp;        8    &nbs=
p;      0       =
; 4.627577    8.077882    5.000000
 &=
nbsp;    3        &n=
bsp; 6           0 &=
nbsp;      5.286906    9.101397&nbs=
p;   5.000000
      4  &nbs=
p;       8      =
;     0        6.081=
924    9.981983    5.000000

           &nbs=
p;        Distance matrix (angstroms):            &=
nbsp;       1     &n=
bsp;    2        &nb=
sp; 3          4
 &nbs=
p;   1  Fe   0.000000
     =
2  O    2.045643   0.000000
  &n=
bsp;  3  C    2.836286   1.217497 &=
nbsp; 0.000000
     4  O    3.90=
8674   2.395981   1.186375   0.000000
 Sto=
ichiometry    CFeO2
 Framework group  CS[SG(CFeO2)]<=
br> Deg. of freedom     5
 Full point group &nb=
sp;            =
   CS      NOp   2
 Largest=
 Abelian subgroup         CS &=
nbsp;    NOp   2
 Largest concise Abelian subgr=
oup C1      NOp   1
   =
;            &n=
bsp;         Standard orientation:&=
nbsp;           &nbs=
p;            <=
/o:p>

 Center     Atomic    &nb=
sp; Atomic           =
;  Coordinates (Angstroms)
 Number     Number&n=
bsp;      Type      =
       X      &=
nbsp;    Y        &n=
bsp;  Z