>>>>>>>>>> Convergence criterion not met.

SCF Done: E(RB3LYP) = -472.437545326 A.U. after 33 cycles

NFock= 32 Conv=0.29D-07 -V/T= 2.2914

Keep R1 ints in memory in canonical form, NReq=22412059.

SCF Done: E(RB3LYP) = -472.437545326 a.u. after 1 cycles

Convg = 0.8158D-07 1 Fock formations.

S**2 = 0.0000 -V/T = 2.2914

1 Symmetry operations used in ECPInt.

ECPInt: NShTT= 595 NPrTT= 2785 LenC2= 594 LenP2D= 2337.

LDataN: DoStor=T MaxTD1= 5 Len= 102

Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.

***** Axes restored to original set *****

-------------------------------------------------------------------

Center Atomic Forces (Hartrees/Bohr)

Number Number X Y Z

-------------------------------------------------------------------

1 8 0.000037263 -0.000061575 0.000008168

2 26 0.000038117 0.000039533 -0.000022763

3 8 -0.000024996 0.000038906 0.000025166

4 26 0.000010428 0.000035769 -0.000020524

5 8 -0.000060811 -0.000052634 0.000009954

-------------------------------------------------------------------

Cartesian Forces: Max 0.000061575 RMS 0.000036450

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Berny optimization.

Using GEDIIS/GDIIS optimizer.

FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

Internal Forces: Max 0.000079300 RMS 0.000039845

Search for a local minimum.

Step number 20 out of a maximum of 23

All quantities printed in internal units (Hartrees-Bohrs-Radians)

Mixed Optimization -- En-DIIS/RFO-DIIS

Swapping is turned off.

Update second derivatives using D2CorX and points 13 12 14 15 16

17 18 19 20

DE= -5.54D-07 DEPred=-4.06D-07 R= 1.36D+00

Trust test= 1.36D+00 RLast= 3.20D-03 DXMaxT set to 5.79D-01

The second derivative matrix:

R1 R2 R3 R4 R5

R1 0.13808

R2 0.03948 0.18616

R3 -0.01971 0.01165 0.14724

R4 0.00106 0.00436 -0.00296 0.06574

R5 0.01954 0.02926 0.04986 -0.00369 0.18460

R6 -0.02017 -0.00375 -0.01734 0.03879 -0.00939

A1 0.03692 0.01794 0.03674 -0.00659 0.01397

A2 0.00400 0.02096 0.00189 0.00746 0.02499

A3 -0.01815 -0.00626 -0.01640 0.01189 -0.00541

A4 -0.00034 0.00969 0.00094 -0.01471 0.00451

A5 -0.02572 -0.01559 -0.02135 -0.00392 -0.01177

D1 -0.00199 -0.01124 -0.00313 -0.00762 -0.00626

D2 0.00116 0.00670 0.00082 -0.00636 0.00483

R6 A1 A2 A3 A4

R6 0.52147

A1 0.01907 0.15385

A2 0.02072 -0.03122 0.17429

A3 0.00300 0.03405 0.01202 0.22713

A4 0.00744 -0.00333 -0.00140 -0.01127 0.03967

A5 -0.00396 0.03441 0.01479 -0.02390 -0.00022

D1 -0.00704 0.00240 0.00116 -0.00707 -0.00737

D2 0.00321 0.00260 0.00261 0.00213 0.01735

A5 D1 D2

A5 0.22254

D1 -0.00219 0.04530

D2 0.00518 0.00224 0.03081

ITU= 0 0 1 1 1 1 1 -1 1 1 1 1 0 -1

Eigenvalues --- 0.01457 0.03710 0.06946 0.11160 0.13157

Eigenvalues --- 0.18892 0.24654 0.27204 0.52310

En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15

RFO step: Lambda=-1.47838750D-07.

DIIS inversion failure, remove point 6.

DIIS inversion failure, remove point 5.

DIIS inversion failure, remove point 4.

RFO-DIIS uses 3 points instead of 6

DidBck=F Rises=F RFO-DIIS coefs: 1.72631 -1.28255 0.55624 0.00000 0.00000

RFO-DIIS coefs: 0.00000

Iteration 1 RMS(Cart)= 0.00044079 RMS(Int)= 0.00000016

Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000009

Variable Old X -DE/DX Delta X Delta X Delta X New X

(Linear) (Quad) (Total)

R1 3.45458 0.00002 0.00004 -0.00016 -0.00013 3.45445

R2 3.30089 0.00005 0.00016 0.00010 0.00026 3.30116

R3 3.45453 0.00002 0.00010 -0.00017 -0.00007 3.45446

R4 4.63126 -0.00006 -0.00069 -0.00018 -0.00086 4.63039

R5 3.30111 0.00002 -0.00018 0.00024 0.00006 3.30116

R6 2.89858 -0.00008 -0.00016 -0.00000 -0.00016 2.89842

A1 1.57167 0.00005 0.00036 0.00016 0.00052 1.57219

A2 1.66710 0.00004 0.00045 -0.00005 0.00040 1.66750

A3 2.30599 -0.00002 -0.00019 0.00002 -0.00016 2.30583

A4 2.95722 0.00001 0.00011 -0.00009 0.00002 2.95724

A5 2.30612 -0.00003 -0.00031 0.00002 -0.00029 2.30583

D1 -0.15117 0.00004 0.00070 -0.00011 0.00059 -0.15057

D2 -3.02158 0.00002 0.00069 0.00004 0.00073 -3.02085

Item Value Threshold Converged?

Maximum Force 0.000079 0.000450 YES

RMS Force 0.000040 0.000300 YES

Maximum Displacement 0.000666 0.001800 YES

RMS Displacement 0.000441 0.001200 YES

Predicted change in Energy=-7.089568D-08

Optimization completed.

-- Stationary point found.

----------------------------

! Optimized Parameters !

! (Angstroms and Degrees) !

-------------------------- --------------------------

! Name Definition Value Derivative Info. !

--------------------------------------------------------------------------------

! R1 R(1,2) 1.8281 -DE/DX = 0.0 !

! R2 R(1,4) 1.7468 -DE/DX = 0.0 !

! R3 R(2,3) 1.8281 -DE/DX = 0.0 !

! R4 R(2,4) 2.4508 -DE/DX = -0.0001 !

! R5 R(3,4) 1.7469 -DE/DX = 0.0 !

! R6 R(4,5) 1.5339 -DE/DX = -0.0001 !

! A1 A(1,2,3) 90.0498 -DE/DX = 0.0 !

! A2 A(1,4,3) 95.5177 -DE/DX = 0.0 !

! A3 A(1,4,5) 132.1234 -DE/DX = 0.0 !

! A4 A(2,4,5) 169.4362 -DE/DX = 0.0 !

! A5 A(3,4,5) 132.1311 -DE/DX = 0.0 !

! D1 D(1,2,3,4) -8.6611 -DE/DX = 0.0 !

! D2 D(1,4,5,3) -173.1237 -DE/DX = 0.0 !

--------------------------------------------------------------------------------

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 1.852927 -0.259254 3.965373

2 26 0 0.071685 -0.197653 4.371921

3 8 0 0.119615 1.628805 4.312317

4 26 0 1.855112 1.473228 4.188228

5 8 0 2.993560 2.487875 4.353061

---------------------------------------------------------------------

Distance matrix (angstroms):

1 2 3 4 5

1 O 0.000000

2 Fe 1.828086 0.000000

3 O 2.586408 1.828059 0.000000

4 Fe 1.746757 2.450755 1.746870 0.000000

5 O 2.999677 3.968598 2.999870 1.533865 0.000000

Stoichiometry Fe2O3

Framework group C1[X(Fe2O3)]

Deg. of freedom 9

Full point group C1 NOp 1

Largest Abelian subgroup C1 NOp 1

Largest concise Abelian subgroup C1 NOp 1

Standard orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 -0.246972 -1.293176 -0.127666

2 26 0 -1.523969 -0.000040 0.069753

3 8 0 -0.247144 1.293232 -0.127648

4 26 0 0.924189 0.000029 -0.043034

5 8 0 2.443401 -0.000020 0.168478

---------------------------------------------------------------------

Rotational constants (GHZ): 9.2140340 1.8281376 1.5380044

**********************************************************************

Population analysis using the SCF Density.

**********************************************************************

Orbital symmetries:

Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

(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) (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) (A) (A) (A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)

The electronic state is 1-A.

Alpha occ. eigenvalues -- -19.18011 -19.14139 -19.14138 -3.58166 -3.54349

Alpha occ. eigenvalues -- -2.41053 -2.34910 -2.33377 -2.31759 -2.31427

Alpha occ. eigenvalues -- -2.30727 -0.96081 -0.93504 -0.93005 -0.46553

Alpha occ. eigenvalues -- -0.43919 -0.41273 -0.40594 -0.38447 -0.38442

Alpha occ. eigenvalues -- -0.37587 -0.36122 -0.33533 -0.31185 -0.29870

Alpha occ. eigenvalues -- -0.29282 -0.25913 -0.23974

Alpha virt. eigenvalues -- -0.17183 -0.15032 -0.13467 -0.13051 -0.09231

Alpha virt. eigenvalues -- -0.08624 -0.01741 0.00955 0.01006 0.03215

Alpha virt. eigenvalues -- 0.03789 0.04560 0.05062 0.07078 0.11351

Alpha virt. eigenvalues -- 0.11498 0.13105 0.18152 0.18287 0.19095

Alpha virt. eigenvalues -- 0.19823 0.21074 0.21536 0.22692 0.25029

Alpha virt. eigenvalues -- 0.26203 0.27548 0.29249 0.29788 0.34407

Alpha virt. eigenvalues -- 0.39075 0.54774 0.56362 0.58598 0.67713

Alpha virt. eigenvalues -- 0.69552 0.69592 0.74763 0.75503 0.76197

Alpha virt. eigenvalues -- 0.82348 0.93307 1.04749 1.05038 1.07008

Alpha virt. eigenvalues -- 1.07491 1.09389 1.14367 1.17265 1.21905

Alpha virt. eigenvalues -- 1.40542 1.45105 1.50907 2.76808 2.77688

Alpha virt. eigenvalues -- 2.78215 2.78962 2.79217 2.79794 2.80973

Alpha virt. eigenvalues -- 2.83090 2.84228 2.85422 2.86268 2.88790

Alpha virt. eigenvalues -- 2.97403 3.03959 3.07360 4.88613 4.92539

Alpha virt. eigenvalues -- 4.94264 4.96072 4.96387 4.99235 5.01106

Alpha virt. eigenvalues -- 5.04308 5.06234 8.46192 30.14664 49.77269

Alpha virt. eigenvalues -- 49.80118 49.82306

Condensed to atoms (all electrons):

1 2 3 4 5

1 O 8.278873 0.198140 0.027144 -0.055270 -0.048263

2 Fe 0.198140 15.135485 0.198155 -0.249985 -0.048559

3 O 0.027144 0.198155 8.278898 -0.055317 -0.048282

4 Fe -0.055270 -0.249985 -0.055317 15.533651 0.437633

5 O -0.048263 -0.048559 -0.048282 0.437633 8.062300

Mulliken charges:

1

1 O -0.400624

2 Fe 0.766764

3 O -0.400599

4 Fe 0.389288

5 O -0.354829

Sum of Mulliken charges = -0.00000

Mulliken charges with hydrogens summed into heavy atoms:

1

1 O -0.400624

2 Fe 0.766764

3 O -0.400599

4 Fe 0.389288

5 O -0.354829

Electronic spatial extent (au): = 549.7851

Charge= -0.0000 electrons

Dipole moment (field-independent basis, Debye):

X= -6.5231 Y= -0.0005 Z= 0.9773 Tot= 6.5959

Quadrupole moment (field-independent basis, Debye-Ang):

XX= -35.9018 YY= -51.5899 ZZ= -42.3784

XY= 0.0013 XZ= -2.6261 YZ= -0.0001

Traceless Quadrupole moment (field-independent basis, Debye-Ang):

XX= 7.3883 YY= -8.2999 ZZ= 0.9117

XY= 0.0013 XZ= -2.6261 YZ= -0.0001

Octapole moment (field-independent basis, Debye-Ang**2):

XXX= -57.2588 YYY= -0.0023 ZZZ= 2.8232 XYY= -2.3112

XXY= -0.0010 XXZ= 2.2299 XZZ= -7.1776 YZZ= -0.0006

YYZ= 1.6189 XYZ= -0.0001

Hexadecapole moment (field-independent basis, Debye-Ang**3):

XXXX= -478.2790 YYYY= -184.1838 ZZZZ= -46.1391 XXXY= 0.0031

XXXZ= -14.1954 YYYX= 0.0047 YYYZ= -0.0003 ZZZX= -6.0732

ZZZY= -0.0001 XXYY= -101.8474 XXZZ= -82.8258 YYZZ= -36.6553

XXYZ= -0.0002 YYXZ= -2.3322 ZZXY= 0.0009

N-N= 3.038353199177D+02 E-N=-1.715541305823D+03 KE= 3.658280836647D+02

Test job not archived.

1\1\GINC-GV16\FOpt\RB3LYP\Gen\Fe2O3\SADMIN\11-Jul-2024\0\\# opt b

3lyp/gen geom=connectivity polar pseudo=cards test out=wfn scf(xqc)\\F

1mol\\0,1\O,1.8529267527,-0.2592539031,3.9653727554\Fe,0.0716852051,-0

.1976533992,4.3719212224\O,0.1196151782,1.6288051648,4.3123172058\Fe,1

.8551124408,1.4732276104,4.1882281072\O,2.9935604232,2.4878745272,4.35

30607092\\Version=ES64L-G16RevC.02\State=1-A\HF=-472.4375453\RMSD=1.20

4e-09\RMSF=3.645e-05\Dipole=-1.8395203,-1.7726233,0.4563113\Quadrupole

=-0.1289441,-0.5435004,0.6724444,5.7123397,-0.9005603,-2.0841146\PG=C0

1 [X(Fe2O3)]\\@

Writing a WFN file to "F1mol.wfn"

HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT,

HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE.

-- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880

Job cpu time: 0 days 0 hours 34 minutes 31.2 seconds.

Elapsed time: 0 days 0 hours 18 minutes 27.9 seconds.

File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1

Normal termination of Gaussian 16 at Thu Jul 11 16:31:51 2024.