On February 25, 2023 12:09:02 PM GMT+02:00, "Cheng Fei Phung = feiphung=3D-=3Dhotmail=2Ecom" <owner-chemistry .. ccl=2Enet> wrote:

Sent to CCL by: "Cheng Fei  Phung" =
[feiphung{:}hotmail=2Ecom]
With the following gaussian16 gjf input file,=
 I got some convergence failure issues=2E

Could anyone help ?

Gaussian input gjf file

```
%chk=3Dstep_000_DFT=2Echk
# o=
pt b3lyp/6-31g geom=3Dconnectivity

Fe2CO2_OPT

0 1
 Fe     =
            2=2E74538330    8=2E28679554    5=2E00000000
 O             =
     4=2E55208397    8=2E06717607    5=2E00000000
 C                  5=
=2E30819317    9=2E07309328    5=2E00000000
 O                  5=2E9783=
8127    9=2E96470142    5=2E00000000

 1 2 1=2E0
 2 3 2=2E0
 3 =
4 3=2E0
 4
```


Gaussian log file

```
 %chk=3Dste=
p_000_DFT=2Echk
 # 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//1,2,3,1=
6;
 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=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=3D=
20,19=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:
 C=
harge =3D  0 Multiplicity =3D 1
 Fe                    2=2E74538   8=2E2=
868    5=2E 
 O                     4=2E55208   8=2E06718   5=2E 
 C =
                    5=2E30819   9=2E07309   5=2E 
 O                    =
 5=2E97838   9=2E9647    5=2E 
 

 GradGradGradGradGradGradGradGra=
dGradGradGradGradGradGradGradGradGradGrad
 Berny optimization=2E
 Ini=
tialization pass=2E                           !    Initial Parameters  =
  !
                           ! (Angstroms and Degrees)  !
 --------=
------------------                            -------------------------- ! Name  Definition              Value          Derivative Info=2E        =
        ! ! R1    R(1,2)                  1=2E82           estimate D2E=
/DX2                !
 ! R2    R(2,3)                  1=2E2584         =
estimate D2E/DX2                !
 ! R3    R(3,4)                  1=2E1=
154         estimate D2E/DX2                !
 ! A1    A(1,2,3)         =
     120=2E0            estimate D2E/DX2                !
 ! A2    L(2,3=
,4,1,-1)         180=2E0            estimate D2E/DX2                !
 !=
 A3    L(2,3,4,1,-2)         180=2E0            estimate D2E/DX2           =
     ! Trust Radius=3D3=2E00D-01 FncErr=3D1=2E00D-07 GrdErr=3D1=2E00D-0=
6 EigMax=3D2=2E50D+02 EigMin=3D1=2E00D-04
 Number of steps in this run=
=3D     20 maximum allowed number of steps=3D    100=2E
 GradGradGradGra=
dGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

          =
                Input orientation:                           Center    =
 Atomic      Atomic             Coordinates (Angstroms)
 Number     Numb=
er       Type             X           Y           Z      1         26  =
         0        2=2E745383    8=2E286796    5=2E000000
      2        =
  8           0        4=2E552084    8=2E067176    5=2E000000
      3   =
       6           0        5=2E308193    9=2E073093    5=2E000000
     =
 4          8           0        5=2E978381    9=2E964701    5=2E000000=
                    Distance matrix (angstroms):
                    1  =
        2          3          4
     1  Fe   0=2E000000
     2  O    =
1=2E820000   0=2E000000
     3  C    2=2E680720   1=2E258400   0=2E00000=
0
     4  O    3=2E642478   2=2E373800   1=2E115400   0=2E000000
 Sto=
ichiometry    CFeO2
 Framework group  CS[SG(CFeO2)]
 Deg=2E of freedo=
m     5
 Full point group                 CS      NOp   2
 Largest Ab=
elian 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=2E018287   -0=2E652610  =
 -0=2E000000
      2          8           0       -0=2E000000    0=2E855=
864    0=2E000000
      3          6           0        1=2E255302    0=
=2E767619    0=2E000000
      4          8           0        2=2E367956=
    0=2E689403    0=2E000000 Rotational constants (GHZ):          37=2E=
1744583           2=2E4897380           2=2E3334561
 Standard basis: 6-3=
1G (6D, 7F)
 There are    42 symmetry adapted cartesian basis functions =
of A'  symmetry=2E
 There are    14 symmetry adapted cartesian basis fun=
ctions of A"  symmetry=2E
 There are    42 symmetry adapted basis functi=
ons of A'  symmetry=2E
 There are    14 symmetry adapted basis functions=
 of A"  symmetry=2E
    56 basis functions,   160 primitive gaussians,  =
  56 cartesian basis functions
    24 alpha electrons       24 beta elec=
trons
       nuclear repulsion energy       178=2E7145642873 Hartrees=2E=

 NAtoms=3D    4 NActive=3D    4 NUniq=3D    4 SFac=3D 1=2E00D+00 NAtFMM=
=3D   60 NAOKFM=3DF Big=3DF
 Integral buffers will be    131072 words lo=
ng=2E
 Raffenetti 2 integral format=2E
 Two-electron integral symmetr=
y is turned on=2E
 One-electron integrals computed using PRISM=2E
 NB=
asis=3D    56 RedAO=3D T EigKep=3D  1=2E76D-03  NBF=3D    42    14
 NBsU=
se=3D    56 1=2E00D-06 EigRej=3D -1=2E00D+00 NBFU=3D    42    14
 ExpMin=
=3D 4=2E11D-02 ExpMax=3D 6=2E11D+04 ExpMxC=3D 9=2E18D+03 IAcc=3D3 IRadAn=3D=
         5 AccDes=3D 0=2E00D+00
 Harris functional with IExCor=3D  402 a=
nd IRadAn=3D       5 diagonalized for initial guess=2E
 HarFok:  IExCor=
=3D  402 AccDes=3D 0=2E00D+00 IRadAn=3D         5 IDoV=3D 1 UseB2=3DF ITyAD=
J=3D14
 ICtDFT=3D  3500011 ScaDFX=3D  1=2E000000  1=2E000000  1=2E000000=
  1=2E000000
 FoFCou: FMM=3DF IPFlag=3D           0 FMFlag=3D      10000=
0 FMFlg1=3D           0
         NFxFlg=3D           0 DoJE=3DT BraDBF=
=3DF KetDBF=3DT FulRan=3DT
         wScrn=3D  0=2E000000 ICntrl=3D      =
 500 IOpCl=3D  0 I1Cent=3D   200000004 NGrid=3D           0
         NMa=
t0=3D    1 NMatS0=3D      1 NMatT0=3D    0 NMatD0=3D    1 NMtDS0=3D    0 NM=
tDT0=3D    0
 Petite list used in FoFCou=2E
 Initial guess orbital sy=
mmetries:
       Occupied  (A') (A') (A') (A') (A") (A') (A') (A') (A') =
(A')
                 (A') (A") (A') (A') (A') (A') (A') (A") (A') (A")<=
br>                 (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 s=
tate of the initial guess is 1-A'=2E
 Keep R1 ints in memory in symmetry=
-blocked form, NReq=3D2159799=2E
 Requested convergence on RMS density m=
atrix=3D1=2E00D-08 within 128 cycles=2E
 Requested convergence on MAX de=
nsity matrix=3D1=2E00D-06=2E
 Requested convergence on             energ=
y=3D1=2E00D-06=2E
 No special actions if energy rises=2E
 EnCoef did =
    3 forward-backward iterations
 EnCoef did   100 forward-backward ite=
rations
 EnCoef did     2 forward-backward iterations
 EnCoef did    =
 2 forward-backward iterations
 SCF Done:  E(RB3LYP) =3D  -1451=2E849900=
65     A=2EU=2E after   22 cycles
            NFock=3D 22  Conv=3D0=2E66=
D-08     -V/T=3D 2=2E0016

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

            Population analysis using =
the SCF Density=2E

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

 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'=2E
 Alpha  occ=2E =
eigenvalues -- -256=2E04016 -29=2E99951 -25=2E87326 -25=2E85859 -25=2E85805=

 Alpha  occ=2E eigenvalues --  -19=2E31120 -19=2E28742 -10=2E45249  -3=
=2E41064  -2=2E20510
 Alpha  occ=2E eigenvalues --   -2=2E17421  -2=2E16=
694  -1=2E26882  -1=2E17261  -0=2E64217
 Alpha  occ=2E eigenvalues --   =
-0=2E58881  -0=2E57965  -0=2E57594  -0=2E44473  -0=2E43175
 Alpha  occ=
=2E eigenvalues --   -0=2E22416  -0=2E22137  -0=2E20382  -0=2E15336
 Alp=
ha virt=2E eigenvalues --   -0=2E07558  -0=2E07420  -0=2E03518  -0=2E03067 =
 -0=2E02764
 Alpha virt=2E eigenvalues --   -0=2E00807   0=2E00082   0=
=2E10567   0=2E12952   0=2E29804
 Alpha virt=2E eigenvalues --    0=2E31=
948   0=2E36712   0=2E41870   0=2E45104   0=2E54770
 Alpha virt=2E eigen=
values --    0=2E63606   0=2E74556   0=2E85137   0=2E88355   0=2E92857
 =
Alpha virt=2E eigenvalues --    0=2E96917   1=2E00808   1=2E01595   1=2E254=
95   1=2E50958
 Alpha virt=2E eigenvalues --    1=2E51252   1=2E55992   =
1=2E59723   1=2E70732   1=2E86833
 Alpha virt=2E eigenvalues --    2=2E0=
1356  20=2E37339
          Condensed to atoms (all electrons):
      =
         1          2          3          4
     1  Fe  26=2E065938  -0=
=2E058002   0=2E083106  -0=2E030239
     2  O   -0=2E058002   8=2E304619=
   0=2E168196   0=2E010116
     3  C    0=2E083106   0=2E168196   4=2E72=
4609   0=2E417125
     4  O   -0=2E030239   0=2E010116   0=2E417125   7=
=2E724230
 Mulliken charges:
               1
     1  Fe  -0=2E060=
803
     2  O   -0=2E424929
     3  C    0=2E606964
     4  O   -0=
=2E121232
 Sum of Mulliken charges =3D  -0=2E00000
 Mulliken charges =
with hydrogens summed into heavy atoms:
               1
     1  Fe  =
-0=2E060803
     2  O   -0=2E424929
     3  C    0=2E606964
     4=
  O   -0=2E121232
 Electronic spatial extent (au):  <R**2>=3D     =
       453=2E0609
 Charge=3D             -0=2E0000 electrons
 Dipole =
moment (field-independent basis, Debye):
    X=3D              1=2E6708 =
   Y=3D              1=2E8514    Z=3D             -0=2E0000  Tot=3D        =
      2=2E4938
 Quadrupole moment (field-independent basis, Debye-Ang):<=
br>   XX=3D            -35=2E0872   YY=3D            -34=2E7815   ZZ=3D    =
        -32=2E5686
   XY=3D              0=2E8912   XZ=3D              0=
=2E0000   YZ=3D              0=2E0000
 Traceless Quadrupole moment (fiel=
d-independent basis, Debye-Ang):
   XX=3D             -0=2E9415   YY=3D =
            -0=2E6357   ZZ=3D              1=2E5772
   XY=3D            =
  0=2E8912   XZ=3D              0=2E0000   YZ=3D              0=2E0000
 =
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=3D       =
      -8=2E4875  YYY=3D              8=2E6001  ZZZ=3D             -0=2E0000=
  XYY=3D              3=2E5470
  XXY=3D              1=2E7153  XXZ=3D   =
           0=2E0000  XZZ=3D              0=2E7336  YZZ=3D              1=2E=
9407
  YYZ=3D             -0=2E0000  XYZ=3D             -0=2E0000
 He=
xadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=3D     =
      -415=2E5041 YYYY=3D           -171=2E1039 ZZZZ=3D            -55=2E16=
37 XXXY=3D            -84=2E4690
 XXXZ=3D              0=2E0000 YYYX=3D =
           -75=2E7822 YYYZ=3D              0=2E0000 ZZZX=3D              0=
=2E0000
 ZZZY=3D              0=2E0000 XXYY=3D            -90=2E7121 XXZ=
Z=3D            -70=2E9019 YYZZ=3D            -36=2E9432
 XXYZ=3D       =
       0=2E0000 YYXZ=3D              0=2E0000 ZZXY=3D            -24=2E7602=

 N-N=3D 1=2E787145642873D+02 E-N=3D-3=2E807626875025D+03  KE=3D 1=2E449=
497603530D+03
 Symmetry A'   KE=3D 1=2E287179877057D+03
 Symmetry A" =
  KE=3D 1=2E623177264732D+02
 Calling FoFJK, ICntrl=3D      2127 FMM=3DF=
 ISym2X=3D1 I1Cent=3D 0 IOpClX=3D 0 NMat=3D1 NMatS=3D1 NMatT=3D0=2E
 ***=
** Axes restored to original set ***** Center     Atomic               =
    Forces (Hartrees/Bohr)
 Number     Number              X            =
  Y              Z      1       26          -0=2E048820174    0=2E00515=
7682    0=2E000000000
      2        8           0=2E068584660    0=2E01=
5861998    0=2E000000000
      3        6          -0=2E104728901   -0=
=2E126023309    0=2E000000000
      4        8           0=2E084964415  =
  0=2E105003629   -0=2E000000000 Cartesian Forces:  Max     0=2E1260233=
09 RMS     0=2E066118707

 GradGradGradGradGradGradGradGradGradGradGr=
adGradGradGradGradGradGradGrad
 Berny optimization=2E
 FormGI is form=
ing the generalized inverse of G from B-inverse, IUseBI=3D4=2E
 Internal=
  Forces:  Max     0=2E134986320 RMS     0=2E059949734
 Search for a loc=
al minimum=2E
 Step number   1 out of a maximum of   20
 All quantiti=
es printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimizatio=
n -- RFO/linear search
 Second derivative matrix not updated -- first st=
ep=2E
 The second derivative matrix:
                          R1    =
    R2        R3        A1        A2
           R1           0=2E22791           R2           0=2E00000   0=2E80209
           R3           =
0=2E00000   0=2E00000   1=2E62060
           A1           0=2E00000   0=
=2E00000   0=2E00000   0=2E25000
           A2           0=2E00000   0=
=2E00000   0=2E00000   0=2E00000   0=2E05456
           A3           0=
=2E00000   0=2E00000   0=2E00000   0=2E00000   0=2E00000
               =
           A3
           A3           0=2E05456
 ITU=3D  0
     Ei=
genvalues ---    0=2E05456   0=2E05456   0=2E22791   0=2E25000   0=2E80209<=
br>     Eigenvalues ---    1=2E62060
 RFO step:  Lambda=3D-2=2E30438557D=
-02 EMin=3D 5=2E45649275D-02
 Linear search not attempted -- first point=
=2E
 Iteration  1 RMS(Cart)=3D  0=2E10911805 RMS(Int)=3D  0=2E00403264 Iteration  2 RMS(Cart)=3D  0=2E00524126 RMS(Int)=3D  0=2E00001569
 It=
eration  3 RMS(Cart)=3D  0=2E00001737 RMS(Int)=3D  0=2E00000000
 Iterati=
on  4 RMS(Cart)=3D  0=2E00000000 RMS(Int)=3D  0=2E00000000
 ClnCor:  lar=
gest displacement from symmetrization is 2=2E67D-10 for atom     3=2E
 V=
ariable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
  =
                               (Linear)    (Quad)   (Total)
    R1      =
  3=2E43930   0=2E04909   0=2E00000   0=2E19560   0=2E19560   3=2E63490
=
    R2        2=2E37803  -0=2E02868   0=2E00000  -0=2E03476  -0=2E03476   2=
=2E34327
    R3        2=2E10780   0=2E13499   0=2E00000   0=2E08213   0=
=2E08213   2=2E18993
    A1        2=2E09440   0=2E00265   0=2E00000   0=
=2E00969   0=2E00969   2=2E10408
    A2        3=2E14159   0=2E01018   0=
=2E00000   0=2E13112   0=2E13112   3=2E27271
    A3        3=2E14159   0=
=2E00000   0=2E00000   0=2E00000   0=2E00000   3=2E14159
         Item  =
             Value     Threshold  Converged?
 Maximum Force            0=
=2E134986     0=2E000450     NO 
 RMS     Force            0=2E059950   =
  0=2E000300     NO 
 Maximum Displacement     0=2E164913     0=2E001800=
     NO 
 RMS     Displacement     0=2E111408     0=2E001200     NO 
=
 Predicted change in Energy=3D-1=2E225354D-02
 GradGradGradGradGradGradG=
radGradGradGradGradGradGradGradGradGradGradGrad

                    =
      Input orientation:                           Center     Atomic   =
   Atomic             Coordinates (Angstroms)
 Number     Number       T=
ype             X           Y           Z      1         26           0=
        2=2E658115    8=2E232499    5=2E000000
      2          8       =
    0        4=2E576263    8=2E089032    5=2E000000
      3          6  =
         0        5=2E284531    9=2E106861    5=2E000000
      4        =
  8           0        6=2E065132    9=2E963375    5=2E000000          =
          Distance matrix (angstroms):
                    1          2 =
         3          4
     1  Fe   0=2E000000
     2  O    1=2E923506=
   0=2E000000
     3  C    2=2E768135   1=2E240008   0=2E000000
     =
4  O    3=2E821478   2=2E393719   1=2E158859   0=2E000000
 Stoichiometry=
    CFeO2
 Framework group  CS[SG(CFeO2)]
 Deg=2E of freedom     5 Full point group                 CS      NOp   2
 Largest Abelian subg=
roup         CS      NOp   2
 Largest concise Abelian subgroup C1      N=
Op   1
                         Standard orientation:                   =
       Center     Atomic      Atomic             Coordinates (Angstroms=
)
 Number     Number       Type             X           Y           Z      1         26           0       -1=2E022093   -0=2E757193   -0=2E0000=
00
      2          8           0        0=2E000000    0=2E872286    0=
=2E000000
      3          6           0        1=2E239558    0=2E838897=
    0=2E000000
      4          8           0        2=2E392133    0=2E9=
59419    0=2E000000 Rotational constants (GHZ):          40=2E3135828  =
         2=2E2660782           2=2E1454781
 Standard basis: 6-31G (6D, 7=
F)
 There are    42 symmetry adapted cartesian basis functions of A'  sy=
mmetry=2E
 There are    14 symmetry adapted cartesian basis functions of=
 A"  symmetry=2E
 There are    42 symmetry adapted basis functions of A'=
  symmetry=2E
 There are    14 symmetry adapted basis functions of A"  s=
ymmetry=2E
    56 basis functions,   160 primitive gaussians,    56 cart=
esian basis functions
    24 alpha electrons       24 beta electrons
=
       nuclear repulsion energy       172=2E3989508234 Hartrees=2E
 NAto=
ms=3D    4 NActive=3D    4 NUniq=3D    4 SFac=3D 1=2E00D+00 NAtFMM=3D   60 =
NAOKFM=3DF Big=3DF
 Integral buffers will be    131072 words long=2E
=
 Raffenetti 2 integral format=2E
 Two-electron integral symmetry is turn=
ed on=2E
 One-electron integrals computed using PRISM=2E
 NBasis=3D  =
  56 RedAO=3D T EigKep=3D  1=2E76D-03  NBF=3D    42    14
 NBsUse=3D    =
56 1=2E00D-06 EigRej=3D -1=2E00D+00 NBFU=3D    42    14
 Initial guess f=
rom the checkpoint file:  "step_000_DFT=2Echk"
 B after Tr=3D     0=2E00=
0000    0=2E000000   -0=2E000000
         Rot=3D    0=2E999288   -0=2E00=
0000   -0=2E000000   -0=2E037733 Ang=3D  -4=2E32 deg=2E
 Initial guess o=
rbital 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=2E11D-02 ExpMax=3D 6=2E11D+04 ExpMxC=3D 9=2E18D+03 IAcc=3D3 IRadAn=3D=
         5 AccDes=3D 0=2E00D+00
 Harris functional with IExCor=3D  402 a=
nd IRadAn=3D       5 diagonalized for initial guess=2E
 HarFok:  IExCor=
=3D  402 AccDes=3D 0=2E00D+00 IRadAn=3D         5 IDoV=3D 1 UseB2=3DF ITyAD=
J=3D14
 ICtDFT=3D  3500011 ScaDFX=3D  1=2E000000  1=2E000000  1=2E000000=
  1=2E000000
 FoFCou: FMM=3DF IPFlag=3D           0 FMFlag=3D      10000=
0 FMFlg1=3D           0
         NFxFlg=3D           0 DoJE=3DT BraDBF=
=3DF KetDBF=3DT FulRan=3DT
         wScrn=3D  0=2E000000 ICntrl=3D      =
 500 IOpCl=3D  0 I1Cent=3D   200000004 NGrid=3D           0
         NMa=
t0=3D    1 NMatS0=3D      1 NMatT0=3D    0 NMatD0=3D    1 NMtDS0=3D    0 NM=
tDT0=3D    0
 Petite list used in FoFCou=2E
 Keep R1 ints in memory i=
n symmetry-blocked form, NReq=3D2159799=2E
 Requested convergence on RMS=
 density matrix=3D1=2E00D-08 within 128 cycles=2E
 Requested convergence=
 on MAX density matrix=3D1=2E00D-06=2E
 Requested convergence on        =
     energy=3D1=2E00D-06=2E
 No special actions if energy rises=2E
 S=
CF Done:  E(RB3LYP) =3D  -1451=2E86533909     A=2EU=2E after   18 cycles            NFock=3D 18  Conv=3D0=2E23D-08     -V/T=3D 2=2E0018
 Callin=
g FoFJK, ICntrl=3D      2127 FMM=3DF ISym2X=3D1 I1Cent=3D 0 IOpClX=3D 0 NMa=
t=3D1 NMatS=3D1 NMatT=3D0=2E
 ***** Axes restored to original set *****<=
hr> Center     Atomic                   Forces (Hartrees/Bohr)
 Number  =
   Number              X              Y              Z      1       26 =
         -0=2E021775369    0=2E002114287    0=2E000000000
      2       =
 8           0=2E036955110    0=2E014737157    0=2E000000000
      3    =
    6          -0=2E039695691   -0=2E040384091    0=2E000000000
      4 =
       8           0=2E024515951    0=2E023532647   -0=2E000000000 Cart=
esian Forces:  Max     0=2E040384091 RMS     0=2E023135364

 GradGrad=
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny =
optimization=2E
 Using GEDIIS/GDIIS optimizer=2E
 FormGI is forming t=
he generalized inverse of G from B-inverse, IUseBI=3D4=2E
 Internal  For=
ces:  Max     0=2E033908365 RMS     0=2E018980685
 Search for a local mi=
nimum=2E
 Step number   2 out of a maximum of   20
 All quantities pr=
inted in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- =
RFO/linear search
 Update second derivatives using D2CorX and points    =
1    2
 DE=3D -1=2E54D-02 DEPred=3D-1=2E23D-02 R=3D 1=2E26D+00
 Tight=
C=3DF SS=3D  1=2E41D+00  RLast=3D 2=2E52D-01 DXNew=3D 5=2E0454D-01 7=2E5596=
D-01
 Trust test=3D 1=2E26D+00 RLast=3D 2=2E52D-01 DXMaxT set to 5=2E05D=
-01
 The second derivative matrix:
                          R1      =
  R2        R3        A1        A2
           R1           0=2E18668
=
           R2           0=2E04604   0=2E76870
           R3          -0=
=2E08608   0=2E12904   1=2E50110
           A1           0=2E00316   0=
=2E00128   0=2E01538   0=2E25104
           A2          -0=2E00501   0=
=2E00702  -0=2E00784   0=2E00077   0=2E05407
           A3           0=
=2E00000  -0=2E00000   0=2E00000   0=2E00000   0=2E00000
               =
           A3
           A3           0=2E05456
 ITU=3D  1  0
 Use=
 linear search instead of GDIIS=2E
     Eigenvalues ---    0=2E05364   0=
=2E05456   0=2E17607   0=2E25109   0=2E75296
     Eigenvalues ---    1=
=2E52783
 RFO step:  Lambda=3D-2=2E40357398D-03 EMin=3D 5=2E36398691D-02=

 Quartic linear search produced a step of  0=2E74433=2E
 Iteration  =
1 RMS(Cart)=3D  0=2E12055350 RMS(Int)=3D  0=2E00970928
 Iteration  2 RMS=
(Cart)=3D  0=2E01171440 RMS(Int)=3D  0=2E00007671
 Iteration  3 RMS(Cart=
)=3D  0=2E00008339 RMS(Int)=3D  0=2E00000000
 Iteration  4 RMS(Cart)=3D =
 0=2E00000000 RMS(Int)=3D  0=2E00000000
 ClnCor:  largest displacement f=
rom symmetrization is 4=2E24D-12 for atom     3=2E
 Variable       Old X=
    -DE/DX   Delta X   Delta X   Delta X     New X
                     =
            (Linear)    (Quad)   (Total)
    R1        3=2E63490   0=2E0=
2187   0=2E14559   0=2E04745   0=2E19304   3=2E82794
    R2        2=2E3=
4327  -0=2E02250  -0=2E02587  -0=2E02538  -0=2E05125   2=2E29202
    R3 =
       2=2E18993   0=2E03391   0=2E06113  -0=2E01980   0=2E04133   2=2E2312=
6
    A1        2=2E10408  -0=2E00172   0=2E00721  -0=2E01780  -0=2E0105=
9   2=2E09349
    A2        3=2E27271   0=2E00495   0=2E09759   0=2E1100=
9   0=2E20769   3=2E48040
    A3        3=2E14159   0=2E00000   0=2E0000=
0   0=2E00000   0=2E00000   3=2E14159
         Item               Value =
    Threshold  Converged?
 Maximum Force            0=2E033908     0=2E0=
00450     NO 
 RMS     Force            0=2E018981     0=2E000300     NO=
 
 Maximum Displacement     0=2E157853     0=2E001800     NO 
 RMS   =
  Displacement     0=2E126480     0=2E001200     NO 
 Predicted change i=
n Energy=3D-2=2E644271D-03
 GradGradGradGradGradGradGradGradGradGradGrad=
GradGradGradGradGradGradGrad

                          Input orienta=
tion:                           Center     Atomic      Atomic          =
   Coordinates (Angstroms)
 Number     Number       Type             X  =
         Y           Z      1         26           0        2=2E586226 =
   8=2E170844    5=2E000000
      2          8           0        4=2E61=
1490    8=2E130764    5=2E000000
      3          6           0        5=
=2E237660    9=2E169515    5=2E000000
      4          8           0    =
    6=2E148665    9=2E920644    5=2E000000                    Distance =
matrix (angstroms):
                    1          2          3         =
 4
     1  Fe   0=2E000000
     2  O    2=2E025661   0=2E000000
  =
   3  C    2=2E833275   1=2E212885   0=2E000000
     4  O    3=2E968976 =
  2=2E359359   1=2E180730   0=2E000000
 Stoichiometry    CFeO2
 Frame=
work group  CS[SG(CFeO2)]
 Deg=2E 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     Nu=
mber       Type             X           Y           Z      1         26=
           0       -0=2E994550   -0=2E879340   -0=2E000000
      2      =
    8           0       -0=2E000000    0=2E885361    0=2E000000
      3 =
         6           0        1=2E212831    0=2E896868    0=2E000000
   =
   4          8           0        2=2E322666    1=2E299844    0=2E000000 Rotational constants (GHZ):          47=2E4271405           2=2E0987230 =
          2=2E0097869
 Standard basis: 6-31G (6D, 7F)
 There are    4=
2 symmetry adapted cartesian basis functions of A'  symmetry=2E
 There a=
re    14 symmetry adapted cartesian basis functions of A"  symmetry=2E
 =
There are    42 symmetry adapted basis functions of A'  symmetry=2E
 The=
re are    14 symmetry adapted basis functions of A"  symmetry=2E
    56 =
basis functions,   160 primitive gaussians,    56 cartesian basis functions=

    24 alpha electrons       24 beta electrons
       nuclear repuls=
ion energy       168=2E0152669884 Hartrees=2E
 NAtoms=3D    4 NActive=3D=
    4 NUniq=3D    4 SFac=3D 1=2E00D+00 NAtFMM=3D   60 NAOKFM=3DF Big=3DF Integral buffers will be    131072 words long=2E
 Raffenetti 2 integra=
l format=2E
 Two-electron integral symmetry is turned on=2E
 One-elec=
tron integrals computed using PRISM=2E
 NBasis=3D    56 RedAO=3D T EigKe=
p=3D  1=2E76D-03  NBF=3D    42    14
 NBsUse=3D    56 1=2E00D-06 EigRej=
=3D -1=2E00D+00 NBFU=3D    42    14
 Initial guess from the checkpoint f=
ile:  "step_000_DFT=2Echk"
 B after Tr=3D     0=2E000000   -0=2E000000  =
 -0=2E000000
         Rot=3D    0=2E998838   -0=2E000000   -0=2E000000  =
 -0=2E048193 Ang=3D  -5=2E52 deg=2E
 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=2E11D-02 ExpMax=
=3D 6=2E11D+04 ExpMxC=3D 9=2E18D+03 IAcc=3D3 IRadAn=3D         5 AccDes=3D =
0=2E00D+00
 Harris functional with IExCor=3D  402 and IRadAn=3D       5 =
diagonalized for initial guess=2E
 HarFok:  IExCor=3D  402 AccDes=3D 0=
=2E00D+00 IRadAn=3D         5 IDoV=3D 1 UseB2=3DF ITyADJ=3D14
 ICtDFT=3D=
  3500011 ScaDFX=3D  1=2E000000  1=2E000000  1=2E000000  1=2E000000
 FoF=
Cou: 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=2E000000 ICntrl=3D       500 IOpCl=3D  0 I1Cen=
t=3D   200000004 NGrid=3D           0
         NMat0=3D    1 NMatS0=3D  =
    1 NMatT0=3D    0 NMatD0=3D    1 NMtDS0=3D    0 NMtDT0=3D    0
 Petit=
e list used in FoFCou=2E
 Keep R1 ints in memory in symmetry-blocked for=
m, NReq=3D2159799=2E
 Requested convergence on RMS density matrix=3D1=2E=
00D-08 within 128 cycles=2E
 Requested convergence on MAX density matrix=
=3D1=2E00D-06=2E
 Requested convergence on             energy=3D1=2E00D-=
06=2E
 No special actions if energy rises=2E
 SCF Done:  E(RB3LYP) =
=3D  -1451=2E86779894     A=2EU=2E after   19 cycles
            NFock=
=3D 19  Conv=3D0=2E32D-08     -V/T=3D 2=2E0018
 Calling FoFJK, ICntrl=3D=
      2127 FMM=3DF ISym2X=3D1 I1Cent=3D 0 IOpClX=3D 0 NMat=3D1 NMatS=3D1 NM=
atT=3D0=2E
 ***** Axes restored to original set ***** Center     Ato=
mic                   Forces (Hartrees/Bohr)
 Number     Number         =
     X              Y              Z      1       26          -0=2E0024=
75531    0=2E002170910    0=2E000000000
      2        8          -0=2E0=
09275511   -0=2E015400826    0=2E000000000
      3        6           0=
=2E012873515    0=2E005174131    0=2E000000000
      4        8         =
 -0=2E001122473    0=2E008055785   -0=2E000000000 Cartesian Forces:  Ma=
x     0=2E015400826 RMS     0=2E007028017

 GradGradGradGradGradGradG=
radGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization=2E Using GEDIIS/GDIIS optimizer=2E
 FormGI is forming the generalized in=
verse of G from B-inverse, IUseBI=3D4=2E
 Internal  Forces:  Max     0=
=2E017401591 RMS     0=2E010265616
 Search for a local minimum=2E
 St=
ep number   3 out of a maximum of   20
 All quantities printed in intern=
al units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear sear=
ch
 Update second derivatives using D2CorX and points    1    2    3
=
 DE=3D -2=2E46D-03 DEPred=3D-2=2E64D-03 R=3D 9=2E30D-01
 TightC=3DF SS=
=3D  1=2E41D+00  RLast=3D 2=2E91D-01 DXNew=3D 8=2E4853D-01 8=2E7386D-01
=
 Trust test=3D 9=2E30D-01 RLast=3D 2=2E91D-01 DXMaxT set to 8=2E49D-01
 =
The second derivative matrix:
                          R1        R2    =
    R3        A1        A2
           R1           0=2E14042
        =
   R2           0=2E04009   0=2E84593
           R3          -0=2E15330 =
  0=2E08559   1=2E42002
           A1           0=2E01583  -0=2E02335   =
0=2E04566   0=2E25643
           A2           0=2E00387  -0=2E03883   0=
=2E02611   0=2E01417   0=2E08070
           A3           0=2E00000  -0=
=2E00000   0=2E00000   0=2E00000   0=2E00000
                          A=
3
           A3           0=2E05456
 ITU=3D  1  1  0
 Use linear s=
earch instead of GDIIS=2E
     Eigenvalues ---    0=2E05456   0=2E07570 =
  0=2E11658   0=2E25847   0=2E84223
     Eigenvalues ---    1=2E45052 RFO step:  Lambda=3D-2=2E28883397D-03 EMin=3D 5=2E45649275D-02
 Quarti=
c linear search produced a step of -0=2E27572=2E
 Iteration  1 RMS(Cart)=
=3D  0=2E11082651 RMS(Int)=3D  0=2E00968836
 Iteration  2 RMS(Cart)=3D  =
0=2E01008655 RMS(Int)=3D  0=2E00002336
 Iteration  3 RMS(Cart)=3D  0=2E0=
0002996 RMS(Int)=3D  0=2E00000000
 Iteration  4 RMS(Cart)=3D  0=2E000000=
00 RMS(Int)=3D  0=2E00000000
 ClnCor:  largest displacement from symmetr=
ization is 3=2E37D-09 for atom     3=2E
 Variable       Old X    -DE/DX =
  Delta X   Delta X   Delta X     New X
                                =
 (Linear)    (Quad)   (Total)
    R1        3=2E82794   0=2E00252  -0=2E=
05323   0=2E09099   0=2E03776   3=2E86570
    R2        2=2E29202   0=2E=
01740   0=2E01413  -0=2E00542   0=2E00871   2=2E30074
    R3        2=2E=
23126   0=2E00426  -0=2E01140   0=2E02206   0=2E01067   2=2E24192
    A1=
        2=2E09349  -0=2E00809   0=2E00292  -0=2E02802  -0=2E02510   2=2E068=
39
    A2        3=2E48040  -0=2E01548  -0=2E05726  -0=2E11944  -0=2E176=
70   3=2E30370
    A3        3=2E14159   0=2E00000   0=2E00000   0=2E000=
00   0=2E00000   3=2E14159
         Item               Value     Thresho=
ld  Converged?
 Maximum Force            0=2E017402     0=2E000450     N=
O 
 RMS     Force            0=2E010266     0=2E000300     NO 
 Maxim=
um Displacement     0=2E128723     0=2E001800     NO 
 RMS     Displacem=
ent     0=2E114165     0=2E001200     NO 
 Predicted change in Energy=3D=
-1=2E691720D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGra=
dGradGradGradGrad

                          Input orientation:      =
                     Center     Atomic      Atomic             Coordina=
tes (Angstroms)
 Number     Number       Type             X           Y =
          Z      1         26           0        2=2E587635    8=2E2305=
04    5=2E000000
      2          8           0        4=2E627577    8=
=2E077882    5=2E000000
      3          6           0        5=2E286906=
    9=2E101397    5=2E000000
      4          8           0        6=2E0=
81924    9=2E981983    5=2E000000                    Distance matrix (a=
ngstroms):
                    1          2          3          4
   =
  1  Fe   0=2E000000
     2  O    2=2E045643   0=2E000000
     3  C  =
  2=2E836286   1=2E217497   0=2E000000
     4  O    3=2E908674   2=2E395=
981   1=2E186375   0=2E000000
 Stoichiometry    CFeO2
 Framework grou=
p  CS[SG(CFeO2)]
 Deg=2E 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