I often, in cases of nonconvergence, add scf(qc,maxcyc=999), *but* I have to ask if your molecule is really a singlet, and if so, does it have diradical nature?On Sat, Feb 25, 2023, 9:46 AM Cheng Fei Phung feiphung=-=hotmail.com <owner-chemistry _-at-_)ccl.net> wrote:
Sent to CCL by: "Cheng Fei Phung" [feiphung{:}hotmail.com]
With the following gaussian16 gjf input file, I got some convergence failure issues.
Could anyone help ?
Gaussian input gjf file
```
%chk=step_000_DFT.chk
# opt b3lyp/6-31g geom=connectivity
Fe2CO2_OPT
0 1
Fe 2.74538330 8.28679554 5.00000000
O 4.55208397 8.06717607 5.00000000
C 5.30819317 9.07309328 5.00000000
O 5.97838127 9.96470142 5.00000000
1 2 1.0
2 3 2.0
3 4 3.0
4
```
Gaussian log file
```
%chk=step_000_DFT.chk
-----------------------------------
# opt b3lyp/6-31g geom=connectivity
-----------------------------------
1/18=20,19=15,26=3,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,11=2,25=1,30=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,11=2,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=20,19=15,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
----------
Fe2CO2_OPT
----------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Fe 2.74538 8.2868 5.
O 4.55208 8.06718 5.
C 5.30819 9.07309 5.
O 5.97838 9.9647 5.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.82 estimate D2E/DX2 !
! R2 R(2,3) 1.2584 estimate D2E/DX2 !
! R3 R(3,4) 1.1154 estimate D2E/DX2 !
! A1 A(1,2,3) 120.0 estimate D2E/DX2 !
! A2 L(2,3,4,1,-1) 180.0 estimate D2E/DX2 !
! A3 L(2,3,4,1,-2) 180.0 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run= 20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 26 0 2.745383 8.286796 5.000000
2 8 0 4.552084 8.067176 5.000000
3 6 0 5.308193 9.073093 5.000000
4 8 0 5.978381 9.964701 5.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Fe 0.000000
2 O 1.820000 0.000000
3 C 2.680720 1.258400 0.000000
4 O 3.642478 2.373800 1.115400 0.000000
Stoichiometry CFeO2
Framework group CS[SG(CFeO2)]
Deg. of freedom 5
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 26 0 -1.018287 -0.652610 -0.000000
2 8 0 -0.000000 0.855864 0.000000
3 6 0 1.255302 0.767619 0.000000
4 8 0 2.367956 0.689403 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 37.1744583 2.4897380 2.3334561
Standard basis: 6-31G (6D, 7F)
There are 42 symmetry adapted cartesian basis functions of A' symmetry.
There are 14 symmetry adapted cartesian basis functions of A" symmetry.
There are 42 symmetry adapted basis functions of A' symmetry.
There are 14 symmetry adapted basis functions of A" symmetry.
56 basis functions, 160 primitive gaussians, 56 cartesian basis functions
24 alpha electrons 24 beta electrons
nuclear repulsion energy 178.7145642873 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14
NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14
ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A')
(A') (A") (A') (A') (A') (A') (A') (A") (A') (A")
(A') (A') (A") (A')
Virtual (A") (A') (A') (A") (A') (A") (A') (A') (A') (A')
(A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
(A') (A") (A') (A') (A') (A") (A") (A') (A') (A')
(A') (A')
The electronic state of the initial guess is 1-A'.
Keep R1 ints in memory in symmetry-blocked form, NReq=2159799.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
EnCoef did 3 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 2 forward-backward iterations
EnCoef did 2 forward-backward iterations
SCF Done: E(RB3LYP) = -1451.84990065 A.U. after 22 cycles
NFock= 22 Conv=0.66D-08 -V/T= 2.0016
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Orbital symmetries:
Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A')
(A") (A') (A') (A') (A') (A') (A") (A') (A') (A")
(A') (A') (A") (A')
Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
(A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
(A') (A") (A') (A') (A') (A") (A') (A") (A') (A')
(A') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -256.04016 -29.99951 -25.87326 -25.85859 -25.85805
Alpha occ. eigenvalues -- -19.31120 -19.28742 -10.45249 -3.41064 -2.20510
Alpha occ. eigenvalues -- -2.17421 -2.16694 -1.26882 -1.17261 -0.64217
Alpha occ. eigenvalues -- -0.58881 -0.57965 -0.57594 -0.44473 -0.43175
Alpha occ. eigenvalues -- -0.22416 -0.22137 -0.20382 -0.15336
Alpha virt. eigenvalues -- -0.07558 -0.07420 -0.03518 -0.03067 -0.02764
Alpha virt. eigenvalues -- -0.00807 0.00082 0.10567 0.12952 0.29804
Alpha virt. eigenvalues -- 0.31948 0.36712 0.41870 0.45104 0.54770
Alpha virt. eigenvalues -- 0.63606 0.74556 0.85137 0.88355 0.92857
Alpha virt. eigenvalues -- 0.96917 1.00808 1.01595 1.25495 1.50958
Alpha virt. eigenvalues -- 1.51252 1.55992 1.59723 1.70732 1.86833
Alpha virt. eigenvalues -- 2.01356 20.37339
Condensed to atoms (all electrons):
1 2 3 4
1 Fe 26.065938 -0.058002 0.083106 -0.030239
2 O -0.058002 8.304619 0.168196 0.010116
3 C 0.083106 0.168196 4.724609 0.417125
4 O -0.030239 0.010116 0.417125 7.724230
Mulliken charges:
1
1 Fe -0.060803
2 O -0.424929
3 C 0.606964
4 O -0.121232
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 Fe -0.060803
2 O -0.424929
3 C 0.606964
4 O -0.121232
Electronic spatial extent (au): <R**2>= 453.0609
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 1.6708 Y= 1.8514 Z= -0.0000 Tot= 2.4938
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -35.0872 YY= -34.7815 ZZ= -32.5686
XY= 0.8912 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.9415 YY= -0.6357 ZZ= 1.5772
XY= 0.8912 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -8.4875 YYY= 8.6001 ZZZ= -0.0000 XYY= 3.5470
XXY= 1.7153 XXZ= 0.0000 XZZ= 0.7336 YZZ= 1.9407
YYZ= -0.0000 XYZ= -0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -415.5041 YYYY= -171.1039 ZZZZ= -55.1637 XXXY= -84.4690
XXXZ= 0.0000 YYYX= -75.7822 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -90.7121 XXZZ= -70.9019 YYZZ= -36.9432
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -24.7602
N-N= 1.787145642873D+02 E-N=-3.807626875025D+03 KE= 1.449497603530D+03
Symmetry A' KE= 1.287179877057D+03
Symmetry A" KE= 1.623177264732D+02
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 26 -0.048820174 0.005157682 0.000000000
2 8 0.068584660 0.015861998 0.000000000
3 6 -0.104728901 -0.126023309 0.000000000
4 8 0.084964415 0.105003629 -0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.126023309 RMS 0.066118707
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.134986320 RMS 0.059949734
Search for a local minimum.
Step number 1 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.22791
R2 0.00000 0.80209
R3 0.00000 0.00000 1.62060
A1 0.00000 0.00000 0.00000 0.25000
A2 0.00000 0.00000 0.00000 0.00000 0.05456
A3 0.00000 0.00000 0.00000 0.00000 0.00000
A3
A3 0.05456
ITU= 0
Eigenvalues --- 0.05456 0.05456 0.22791 0.25000 0.80209
Eigenvalues --- 1.62060
RFO step: Lambda=-2.30438557D-02 EMin= 5.45649275D-02
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.10911805 RMS(Int)= 0.00403264
Iteration 2 RMS(Cart)= 0.00524126 RMS(Int)= 0.00001569
Iteration 3 RMS(Cart)= 0.00001737 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 2.67D-10 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.43930 0.04909 0.00000 0.19560 0.19560 3.63490
R2 2.37803 -0.02868 0.00000 -0.03476 -0.03476 2.34327
R3 2.10780 0.13499 0.00000 0.08213 0.08213 2.18993
A1 2.09440 0.00265 0.00000 0.00969 0.00969 2.10408
A2 3.14159 0.01018 0.00000 0.13112 0.13112 3.27271
A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.134986 0.000450 NO
RMS Force 0.059950 0.000300 NO
Maximum Displacement 0.164913 0.001800 NO
RMS Displacement 0.111408 0.001200 NO
Predicted change in Energy=-1.225354D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 26 0 2.658115 8.232499 5.000000
2 8 0 4.576263 8.089032 5.000000
3 6 0 5.284531 9.106861 5.000000
4 8 0 6.065132 9.963375 5.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Fe 0.000000
2 O 1.923506 0.000000
3 C 2.768135 1.240008 0.000000
4 O 3.821478 2.393719 1.158859 0.000000
Stoichiometry CFeO2
Framework group CS[SG(CFeO2)]
Deg. of freedom 5
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 26 0 -1.022093 -0.757193 -0.000000
2 8 0 0.000000 0.872286 0.000000
3 6 0 1.239558 0.838897 0.000000
4 8 0 2.392133 0.959419 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 40.3135828 2.2660782 2.1454781
Standard basis: 6-31G (6D, 7F)
There are 42 symmetry adapted cartesian basis functions of A' symmetry.
There are 14 symmetry adapted cartesian basis functions of A" symmetry.
There are 42 symmetry adapted basis functions of A' symmetry.
There are 14 symmetry adapted basis functions of A" symmetry.
56 basis functions, 160 primitive gaussians, 56 cartesian basis functions
24 alpha electrons 24 beta electrons
nuclear repulsion energy 172.3989508234 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14
NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14
Initial guess from the checkpoint file: "step_000_DFT.chk"
B after Tr= 0.000000 0.000000 -0.000000
Rot= 0.999288 -0.000000 -0.000000 -0.037733 Ang= -4.32 deg.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A')
(A") (A') (A') (A') (A') (A') (A") (A') (A') (A")
(A') (A') (A") (A')
Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A') (A')
(A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
(A') (A") (A') (A') (A') (A") (A') (A") (A') (A')
(A') (A')
ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form, NReq=2159799.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RB3LYP) = -1451.86533909 A.U. after 18 cycles
NFock= 18 Conv=0.23D-08 -V/T= 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 26 -0.021775369 0.002114287 0.000000000
2 8 0.036955110 0.014737157 0.000000000
3 6 -0.039695691 -0.040384091 0.000000000
4 8 0.024515951 0.023532647 -0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.040384091 RMS 0.023135364
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.033908365 RMS 0.018980685
Search for a local minimum.
Step number 2 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -1.54D-02 DEPred=-1.23D-02 R= 1.26D+00
TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 5.0454D-01 7.5596D-01
Trust test= 1.26D+00 RLast= 2.52D-01 DXMaxT set to 5.05D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.18668
R2 0.04604 0.76870
R3 -0.08608 0.12904 1.50110
A1 0.00316 0.00128 0.01538 0.25104
A2 -0.00501 0.00702 -0.00784 0.00077 0.05407
A3 0.00000 -0.00000 0.00000 0.00000 0.00000
A3
A3 0.05456
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.05364 0.05456 0.17607 0.25109 0.75296
Eigenvalues --- 1.52783
RFO step: Lambda=-2.40357398D-03 EMin= 5.36398691D-02
Quartic linear search produced a step of 0.74433.
Iteration 1 RMS(Cart)= 0.12055350 RMS(Int)= 0.00970928
Iteration 2 RMS(Cart)= 0.01171440 RMS(Int)= 0.00007671
Iteration 3 RMS(Cart)= 0.00008339 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 4.24D-12 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.63490 0.02187 0.14559 0.04745 0.19304 3.82794
R2 2.34327 -0.02250 -0.02587 -0.02538 -0.05125 2.29202
R3 2.18993 0.03391 0.06113 -0.01980 0.04133 2.23126
A1 2.10408 -0.00172 0.00721 -0.01780 -0.01059 2.09349
A2 3.27271 0.00495 0.09759 0.11009 0.20769 3.48040
A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.033908 0.000450 NO
RMS Force 0.018981 0.000300 NO
Maximum Displacement 0.157853 0.001800 NO
RMS Displacement 0.126480 0.001200 NO
Predicted change in Energy=-2.644271D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 26 0 2.586226 8.170844 5.000000
2 8 0 4.611490 8.130764 5.000000
3 6 0 5.237660 9.169515 5.000000
4 8 0 6.148665 9.920644 5.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Fe 0.000000
2 O 2.025661 0.000000
3 C 2.833275 1.212885 0.000000
4 O 3.968976 2.359359 1.180730 0.000000
Stoichiometry CFeO2
Framework group CS[SG(CFeO2)]
Deg. of freedom 5
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 26 0 -0.994550 -0.879340 -0.000000
2 8 0 -0.000000 0.885361 0.000000
3 6 0 1.212831 0.896868 0.000000
4 8 0 2.322666 1.299844 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 47.4271405 2.0987230 2.0097869
Standard basis: 6-31G (6D, 7F)
There are 42 symmetry adapted cartesian basis functions of A' symmetry.
There are 14 symmetry adapted cartesian basis functions of A" symmetry.
There are 42 symmetry adapted basis functions of A' symmetry.
There are 14 symmetry adapted basis functions of A" symmetry.
56 basis functions, 160 primitive gaussians, 56 cartesian basis functions
24 alpha electrons 24 beta electrons
nuclear repulsion energy 168.0152669884 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14
NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14
Initial guess from the checkpoint file: "step_000_DFT.chk"
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 0.998838 -0.000000 -0.000000 -0.048193 Ang= -5.52 deg.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A')
(A") (A') (A') (A') (A') (A') (A") (A') (A') (A")
(A') (A') (A") (A')
Virtual (A') (A") (A') (A") (A') (A") (A') (A') (A') (A')
(A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
(A') (A") (A') (A') (A') (A") (A') (A") (A') (A')
(A') (A')
ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form, NReq=2159799.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RB3LYP) = -1451.86779894 A.U. after 19 cycles
NFock= 19 Conv=0.32D-08 -V/T= 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 26 -0.002475531 0.002170910 0.000000000
2 8 -0.009275511 -0.015400826 0.000000000
3 6 0.012873515 0.005174131 0.000000000
4 8 -0.001122473 0.008055785 -0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.015400826 RMS 0.007028017
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.017401591 RMS 0.010265616
Search for a local minimum.
Step number 3 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2 3
DE= -2.46D-03 DEPred=-2.64D-03 R= 9.30D-01
TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 8.4853D-01 8.7386D-01
Trust test= 9.30D-01 RLast= 2.91D-01 DXMaxT set to 8.49D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.14042
R2 0.04009 0.84593
R3 -0.15330 0.08559 1.42002
A1 0.01583 -0.02335 0.04566 0.25643
A2 0.00387 -0.03883 0.02611 0.01417 0.08070
A3 0.00000 -0.00000 0.00000 0.00000 0.00000
A3
A3 0.05456
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.05456 0.07570 0.11658 0.25847 0.84223
Eigenvalues --- 1.45052
RFO step: Lambda=-2.28883397D-03 EMin= 5.45649275D-02
Quartic linear search produced a step of -0.27572.
Iteration 1 RMS(Cart)= 0.11082651 RMS(Int)= 0.00968836
Iteration 2 RMS(Cart)= 0.01008655 RMS(Int)= 0.00002336
Iteration 3 RMS(Cart)= 0.00002996 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 3.37D-09 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.82794 0.00252 -0.05323 0.09099 0.03776 3.86570
R2 2.29202 0.01740 0.01413 -0.00542 0.00871 2.30074
R3 2.23126 0.00426 -0.01140 0.02206 0.01067 2.24192
A1 2.09349 -0.00809 0.00292 -0.02802 -0.02510 2.06839
A2 3.48040 -0.01548 -0.05726 -0.11944 -0.17670 3.30370
A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.017402 0.000450 NO
RMS Force 0.010266 0.000300 NO
Maximum Displacement 0.128723 0.001800 NO
RMS Displacement 0.114165 0.001200 NO
Predicted change in Energy=-1.691720D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 26 0 2.587635 8.230504 5.000000
2 8 0 4.627577 8.077882 5.000000
3 6 0 5.286906 9.101397 5.000000
4 8 0 6.081924 9.981983 5.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Fe 0.000000
2 O 2.045643 0.000000
3 C 2.836286 1.217497 0.000000
4 O 3.908674 2.395981 1.186375 0.000000
Stoichiometry CFeO2
Framework group CS[SG(CFeO2)]
Deg. of freedom 5
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 26 0 -1.016902 -0.832967 -0.000000
2 8 0 0.000000 0.942016 0.000000
3 6 0 1.217184 0.914423 0.000000
4 8 0 2.392045 1.079312 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 36.6647851 2.1527648 2.0333756
Standard basis: 6-31G (6D, 7F)
There are 42 symmetry adapted cartesian basis functions of A' symmetry.
There are 14 symmetry adapted cartesian basis functions of A" symmetry.
There are 42 symmetry adapted basis functions of A' symmetry.
There are 14 symmetry adapted basis functions of A" symmetry.
56 basis functions, 160 primitive gaussians, 56 cartesian basis functions
24 alpha electrons 24 beta electrons
nuclear repulsion energy 167.4803273251 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14
NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14
Initial guess from the checkpoint file: "step_000_DFT.chk"
B after Tr= -0.000000 0.000000 -0.000000
Rot= 0.999651 0.000000 0.000000 0.026421 Ang= 3.03 deg.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A')
(A") (A') (A') (A') (A') (A') (A") (A') (A') (A")
(A') (A') (A") (A')
Virtual (A') (A") (A') (A") (A") (A') (A') (A') (A') (A')
(A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
(A') (A") (A') (A') (A") (A') (A') (A") (A') (A')
(A') (A')
ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form, NReq=2159799.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RB3LYP) = -1451.86993099 A.U. after 20 cycles
NFock= 20 Conv=0.21D-08 -V/T= 2.0019
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 26 -0.010173453 0.000922091 0.000000000
2 8 0.011409240 0.005539559 0.000000000
3 6 0.011036141 0.003010680 0.000000000
4 8 -0.012271929 -0.009472330 -0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.012271929 RMS 0.007282357
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.015252918 RMS 0.008296351
Search for a local minimum.
Step number 4 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2 3 4
DE= -2.13D-03 DEPred=-1.69D-03 R= 1.26D+00
TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 1.4270D+00 5.4884D-01
Trust test= 1.26D+00 RLast= 1.83D-01 DXMaxT set to 8.49D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.13140
R2 -0.02952 0.99443
R3 -0.23876 0.34060 1.90547
A1 0.05061 -0.06539 -0.04074 0.26467
A2 0.04857 -0.06039 -0.02384 0.01003 0.05698
A3 -0.00000 0.00000 0.00000 -0.00000 -0.00000
A3
A3 0.05456
ITU= 1 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.02325 0.05456 0.11590 0.27228 0.89025
Eigenvalues --- 2.05128
RFO step: Lambda=-1.20946373D-02 EMin= 2.32527414D-02
Quartic linear search produced a step of 2.00000.
Iteration 1 RMS(Cart)= 0.15753061 RMS(Int)= 0.20973352
Iteration 2 RMS(Cart)= 0.13523802 RMS(Int)= 0.11137030
Iteration 3 RMS(Cart)= 0.13302814 RMS(Int)= 0.03128275
Iteration 4 RMS(Cart)= 0.05140568 RMS(Int)= 0.00161966
Iteration 5 RMS(Cart)= 0.00130705 RMS(Int)= 0.00000029
Iteration 6 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 2.64D-09 for atom 1.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.86570 0.01021 0.07552 0.32854 0.40406 4.26977
R2 2.30074 -0.00610 0.01743 -0.06888 -0.05145 2.24928
R3 2.24192 -0.01525 0.02133 0.02114 0.04247 2.28440
A1 2.06839 -0.00058 -0.05020 -0.01718 -0.06738 2.00101
A2 3.30370 -0.00621 -0.35341 -0.30291 -0.65631 2.64738
A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.015253 0.000450 NO
RMS Force 0.008296 0.000300 NO
Maximum Displacement 0.693437 0.001800 NO
RMS Displacement 0.448339 0.001200 NO
Predicted change in Energy=-8.001698D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 26 0 2.579834 8.473124 5.000000
2 8 0 4.778043 7.950580 5.000000
3 6 0 5.511192 8.888255 5.000000
4 8 0 5.714973 10.079806 5.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Fe 0.000000
2 O 2.259464 0.000000
3 C 2.960607 1.190270 0.000000
4 O 3.522857 2.326251 1.208851 0.000000
Stoichiometry CFeO2
Framework group CS[SG(CFeO2)]
Deg. of freedom 5
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 26 0 -0.966237 -0.834438 0.000000
2 8 0 0.000000 1.208003 0.000000
3 6 0 1.190189 1.194115 0.000000
4 8 0 2.247629 0.608333 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 18.2901624 2.4360723 2.1497469
Standard basis: 6-31G (6D, 7F)
There are 42 symmetry adapted cartesian basis functions of A' symmetry.
There are 14 symmetry adapted cartesian basis functions of A" symmetry.
There are 42 symmetry adapted basis functions of A' symmetry.
There are 14 symmetry adapted basis functions of A" symmetry.
56 basis functions, 160 primitive gaussians, 56 cartesian basis functions
24 alpha electrons 24 beta electrons
nuclear repulsion energy 164.7531395730 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14
NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14
Initial guess from the checkpoint file: "step_000_DFT.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 0.999818 -0.000000 -0.000000 0.019085 Ang= 2.19 deg.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A')
(A") (A') (A') (A') (A') (A') (A") (A') (A') (A")
(A') (A') (A") (A')
Virtual (A') (A") (A') (A") (A") (A') (A') (A') (A') (A')
(A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
(A') (A')
ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form, NReq=2159799.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RB3LYP) = -1451.86781785 A.U. after 29 cycles
NFock= 29 Conv=0.68D-08 -V/T= 2.0019
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 26 -0.000106178 -0.001199482 0.000000000
2 8 -0.022429963 -0.045931231 0.000000000
3 6 0.012626790 0.068317076 -0.000000000
4 8 0.009909351 -0.021186363 -0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.068317076 RMS 0.025800431
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.051010880 RMS 0.025578300
Search for a local minimum.
Step number 5 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2 3 5 4
DE= 2.11D-03 DEPred=-8.00D-04 R=-2.64D+00
Trust test=-2.64D+00 RLast= 7.77D-01 DXMaxT set to 4.24D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.11669
R2 -0.02838 1.07683
R3 -0.21577 0.34457 2.09097
A1 0.05177 -0.05911 -0.07704 0.26881
A2 0.03897 0.01349 -0.02266 0.01257 0.07606
A3 0.00000 -0.00000 0.00000 -0.00000 -0.00000
A3
A3 0.05456
ITU= -1 1 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.04560 0.05456 0.11036 0.27536 0.97425
Eigenvalues --- 2.22379
RFO step: Lambda=-1.61754693D-03 EMin= 4.55975139D-02
Quartic linear search produced a step of -0.47194.
Iteration 1 RMS(Cart)= 0.15811510 RMS(Int)= 0.04467587
Iteration 2 RMS(Cart)= 0.06373588 RMS(Int)= 0.00306302
Iteration 3 RMS(Cart)= 0.00300025 RMS(Int)= 0.00000161
Iteration 4 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000000
Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 1.80D-09 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 4.26977 -0.00018 -0.19069 0.09796 -0.09273 4.17703
R2 2.24928 0.05101 0.02428 0.02456 0.04884 2.29813
R3 2.28440 -0.01921 -0.02005 -0.00232 -0.02237 2.26203
A1 2.00101 0.00510 0.03180 -0.00841 0.02339 2.02439
A2 2.64738 0.03047 0.30974 -0.00753 0.30221 2.94959
A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.051011 0.000450 NO
RMS Force 0.025578 0.000300 NO
Maximum Displacement 0.378753 0.001800 NO
RMS Displacement 0.217004 0.001200 NO
Predicted change in Energy=-5.780911D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 26 0 2.534212 8.352795 5.000000
2 8 0 4.714518 7.989350 5.000000
3 6 0 5.419911 8.979987 5.000000
4 8 0 5.915400 10.069634 5.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Fe 0.000000
2 O 2.210391 0.000000
3 C 2.953071 1.216117 0.000000
4 O 3.792093 2.402020 1.197013 0.000000
Stoichiometry CFeO2
Framework group CS[SG(CFeO2)]
Deg. of freedom 5
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 26 0 -1.014471 -0.849253 0.000000
2 8 0 0.000000 1.114590 -0.000000
3 6 0 1.215789 1.086353 -0.000000
4 8 0 2.385187 0.830717 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 23.0469831 2.2019757 2.0099402
Standard basis: 6-31G (6D, 7F)
There are 42 symmetry adapted cartesian basis functions of A' symmetry.
There are 14 symmetry adapted cartesian basis functions of A" symmetry.
There are 42 symmetry adapted basis functions of A' symmetry.
There are 14 symmetry adapted basis functions of A" symmetry.
56 basis functions, 160 primitive gaussians, 56 cartesian basis functions
24 alpha electrons 24 beta electrons
nuclear repulsion energy 162.9824772784 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14
NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14
Lowest energy guess from the checkpoint file: "step_000_DFT.chk"
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 0.999926 0.000000 0.000000 0.012166 Ang= 1.39 deg.
B after Tr= 0.000000 -0.000000 0.000000
Rot= 0.999974 0.000000 0.000000 -0.007207 Ang= -0.83 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")
Keep R1 ints in memory in symmetry-blocked form, NReq=2159799.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
An orbital has undefined symmetry, so N**3 symmetry is turned off.
SCF Done: E(RB3LYP) = -1451.87361189 A.U. after 18 cycles
NFock= 18 Conv=0.21D-08 -V/T= 2.0020
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 26 -0.006762521 -0.001014838 0.000000000
2 8 0.011220750 0.011788104 0.000000000
3 6 0.004974942 0.013029182 0.000000000
4 8 -0.009433172 -0.023802448 -0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.023802448 RMS 0.009839026
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.025570291 RMS 0.012326163
Search for a local minimum.
Step number 6 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 5 4 6
DE= -3.68D-03 DEPred=-5.78D-03 R= 6.37D-01
TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 7.1352D-01 1.4219D+00
Trust test= 6.37D-01 RLast= 4.74D-01 DXMaxT set to 7.14D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.07892
R2 -0.04213 1.06304
R3 -0.14729 0.43165 2.00869
A1 0.03635 -0.10299 -0.07973 0.28443
A2 0.04635 -0.02243 -0.03787 0.01948 0.06194
A3 0.00000 0.00000 0.00000 -0.00000 -0.00000
A3
A3 0.05456
ITU= 1 -1 1 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.02068 0.05456 0.10139 0.27689 0.90307
Eigenvalues --- 2.19500
RFO step: Lambda=-7.63600493D-04 EMin= 2.06752381D-02
Quartic linear search produced a step of 0.01078.
Iteration 1 RMS(Cart)= 0.02970283 RMS(Int)= 0.00010846
Iteration 2 RMS(Cart)= 0.00018717 RMS(Int)= 0.00000001
Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 6.39D-13 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 4.17703 0.00650 0.00335 0.05881 0.06216 4.23919
R2 2.29813 -0.01136 -0.00003 -0.00366 -0.00369 2.29444
R3 2.26203 -0.02557 0.00022 -0.00697 -0.00675 2.25528
A1 2.02439 0.00885 -0.00047 0.02112 0.02064 2.04504
A2 2.94959 0.00285 -0.00382 -0.00633 -0.01014 2.93945
A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.025570 0.000450 NO
RMS Force 0.012326 0.000300 NO
Maximum Displacement 0.057690 0.001800 NO
RMS Displacement 0.029816 0.001200 NO
Predicted change in Energy=-3.920710D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 26 0 2.503684 8.341721 5.000000
2 8 0 4.720653 7.999117 5.000000
3 6 0 5.433581 8.981934 5.000000
4 8 0 5.926124 10.068995 5.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Fe 0.000000
2 O 2.243285 0.000000
3 C 2.999028 1.214164 0.000000
4 O 3.833611 2.395319 1.193441 0.000000
Stoichiometry CFeO2
Framework group CS[SG(CFeO2)]
Deg. of freedom 5
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 26 0 -1.013891 -0.880127 -0.000000
2 8 0 0.000000 1.120961 -0.000000
3 6 0 1.214147 1.127363 0.000000
4 8 0 2.384536 0.893928 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 23.3483867 2.1444291 1.9640420
Standard basis: 6-31G (6D, 7F)
There are 42 symmetry adapted cartesian basis functions of A' symmetry.
There are 14 symmetry adapted cartesian basis functions of A" symmetry.
There are 42 symmetry adapted basis functions of A' symmetry.
There are 14 symmetry adapted basis functions of A" symmetry.
56 basis functions, 160 primitive gaussians, 56 cartesian basis functions
24 alpha electrons 24 beta electrons
nuclear repulsion energy 161.6461473076 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14
NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14
Initial guess from the checkpoint file: "step_000_DFT.chk"
B after Tr= -0.000000 0.000000 -0.000000
Rot= 0.999955 0.000000 0.000000 -0.009478 Ang= -1.09 deg.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A')
(A") (A') (A') (A') (A') (A') (A") (A') (A') (A")
(A') (A') (A") (A')
Virtual (A') (A") (A') (A") (A') (A") (A') (A') (A') (A')
(A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
(A') (A')
ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form, NReq=2159799.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RB3LYP) = -1451.87429043 A.U. after 17 cycles
NFock= 17 Conv=0.26D-08 -V/T= 2.0020
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 26 -0.005278832 -0.001002632 0.000000000
2 8 0.010131641 0.009759476 0.000000000
3 6 0.000804496 0.008975450 0.000000000
4 8 -0.005657306 -0.017732294 -0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.017732294 RMS 0.007384748
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.018484645 RMS 0.009558264
Search for a local minimum.
Step number 7 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 5 4 6 7
DE= -6.79D-04 DEPred=-3.92D-04 R= 1.73D+00
TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 1.2000D+00 2.0017D-01
Trust test= 1.73D+00 RLast= 6.67D-02 DXMaxT set to 7.14D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.03412
R2 0.01695 0.68290
R3 0.00606 0.07558 1.40939
A1 -0.02715 0.02674 0.17851 0.19217
A2 0.00174 -0.00012 0.13342 -0.02294 0.07443
A3 0.00000 0.00000 0.00000 -0.00000 -0.00000
A3
A3 0.05456
ITU= 1 1 -1 1 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.02621 0.05044 0.05456 0.18532 0.67598
Eigenvalues --- 1.45507
RFO step: Lambda=-2.40776496D-03 EMin= 2.62092646D-02
Quartic linear search produced a step of 2.00000.
Iteration 1 RMS(Cart)= 0.22169776 RMS(Int)= 0.01828870
Iteration 2 RMS(Cart)= 0.01788500 RMS(Int)= 0.00011308
Iteration 3 RMS(Cart)= 0.00017225 RMS(Int)= 0.00000001
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 3.46D-09 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 4.23919 0.00506 0.12432 0.04181 0.16613 4.40533
R2 2.29444 -0.00994 -0.00738 -0.01079 -0.01817 2.27627
R3 2.25528 -0.01848 -0.01350 -0.03180 -0.04531 2.20997
A1 2.04504 0.00764 0.04129 0.08208 0.12336 2.16840
A2 2.93945 0.00487 -0.02028 0.20096 0.18068 3.12013
A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.018485 0.000450 NO
RMS Force 0.009558 0.000300 NO
Maximum Displacement 0.327091 0.001800 NO
RMS Displacement 0.228521 0.001200 NO
Predicted change in Energy=-2.174380D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 26 0 2.368510 8.205953 5.000000
2 8 0 4.697382 8.101841 5.000000
3 6 0 5.418936 9.066363 5.000000
4 8 0 6.099214 10.017610 5.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Fe 0.000000
2 O 2.331198 0.000000
3 C 3.169448 1.204551 0.000000
4 O 4.147318 2.373879 1.169465 0.000000
Stoichiometry CFeO2
Framework group CS[SG(CFeO2)]
Deg. of freedom 5
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 26 0 -0.997386 -1.046195 -0.000000
2 8 0 0.000000 1.060866 0.000000
3 6 0 1.190017 1.247420 0.000000
4 8 0 2.348993 1.403703 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 33.0882712 1.8397115 1.7428111
Standard basis: 6-31G (6D, 7F)
There are 42 symmetry adapted cartesian basis functions of A' symmetry.
There are 14 symmetry adapted cartesian basis functions of A" symmetry.
There are 42 symmetry adapted basis functions of A' symmetry.
There are 14 symmetry adapted basis functions of A" symmetry.
56 basis functions, 160 primitive gaussians, 56 cartesian basis functions
24 alpha electrons 24 beta electrons
nuclear repulsion energy 156.8749464765 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14
NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14
Initial guess from the checkpoint file: "step_000_DFT.chk"
B after Tr= 0.000000 -0.000000 0.000000
Rot= 0.998225 0.000000 0.000000 -0.059559 Ang= -6.83 deg.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A')
(A") (A') (A') (A') (A') (A') (A") (A') (A') (A")
(A') (A') (A") (A')
Virtual (A') (A") (A') (A") (A') (A") (A') (A') (A') (A')
(A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
(A') (A')
ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form, NReq=2159799.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RB3LYP) = -1451.87602382 A.U. after 22 cycles
NFock= 22 Conv=0.37D-08 -V/T= 2.0019
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 26 -0.003851077 -0.000715079 0.000000000
2 8 0.004238042 0.007739270 0.000000000
3 6 -0.011114390 -0.025897542 0.000000000
4 8 0.010727425 0.018873352 -0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.025897542 RMS 0.010640696
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.021591506 RMS 0.009617902
Search for a local minimum.
Step number 8 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 5 4 6 7 8
DE= -1.73D-03 DEPred=-2.17D-03 R= 7.97D-01
TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 1.2000D+00 8.3702D-01
Trust test= 7.97D-01 RLast= 2.79D-01 DXMaxT set to 8.37D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.02499
R2 0.02838 0.76975
R3 0.01936 -0.02384 1.62395
A1 -0.03853 0.02306 0.21921 0.19528
A2 0.01794 0.00701 0.01554 -0.01990 0.05621
A3 0.00000 0.00000 0.00000 -0.00000 -0.00000
A3
A3 0.05456
ITU= 1 1 1 -1 1 1 1
Use linear search instead of GDIIS.
Eigenvalues --- 0.00923 0.05320 0.05456 0.17878 0.77147
Eigenvalues --- 1.65748
RFO step: Lambda=-2.80845870D-03 EMin= 9.23414545D-03
Quartic linear search produced a step of -0.11821.
Iteration 1 RMS(Cart)= 0.10197437 RMS(Int)= 0.08184751
Iteration 2 RMS(Cart)= 0.06677561 RMS(Int)= 0.00015179
Iteration 3 RMS(Cart)= 0.00033214 RMS(Int)= 0.00000004
Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 3.97D-15 for atom 4.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 4.40533 0.00382 -0.01964 0.41990 0.40026 4.80558
R2 2.27627 -0.00586 0.00215 -0.02557 -0.02342 2.25285
R3 2.20997 0.02159 0.00536 -0.00725 -0.00190 2.20807
A1 2.16840 0.00390 -0.01458 0.10091 0.08633 2.25473
A2 3.12013 -0.00498 -0.02136 -0.14762 -0.16898 2.95115
A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.021592 0.000450 NO
RMS Force 0.009618 0.000300 NO
Maximum Displacement 0.301262 0.001800 NO
RMS Displacement 0.159710 0.001200 NO
Predicted change in Energy=-1.641297D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 26 0 2.209089 8.180011 5.000000
2 8 0 4.751527 8.126275 5.000000
3 6 0 5.524147 9.034181 5.000000
4 8 0 6.099278 10.051299 5.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Fe 0.000000
2 O 2.543006 0.000000
3 C 3.423334 1.192156 0.000000
4 O 4.316861 2.349926 1.168462 0.000000
Stoichiometry CFeO2
Framework group CS[SG(CFeO2)]
Deg. of freedom 5
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 26 0 -0.972541 -1.196519 -0.000000
2 8 0 0.000000 1.153171 0.000000
3 6 0 1.141863 1.495787 0.000000
4 8 0 2.304363 1.613674 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 30.8680433 1.6483805 1.5648178
Standard basis: 6-31G (6D, 7F)
There are 42 symmetry adapted cartesian basis functions of A' symmetry.
There are 14 symmetry adapted cartesian basis functions of A" symmetry.
There are 42 symmetry adapted basis functions of A' symmetry.
There are 14 symmetry adapted basis functions of A" symmetry.
56 basis functions, 160 primitive gaussians, 56 cartesian basis functions
24 alpha electrons 24 beta electrons
nuclear repulsion energy 150.3516610546 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14
NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14
Initial guess from the checkpoint file: "step_000_DFT.chk"
B after Tr= 0.000000 0.000000 -0.000000
Rot= 0.999296 0.000000 0.000000 -0.037523 Ang= -4.30 deg.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A')
(A") (A') (A') (A') (A') (A') (A") (A') (A') (A")
(A') (A') (A") (A')
Virtual (A") (A') (A') (A") (A') (A") (A') (A') (A') (A')
(A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
(A') (A')
ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form, NReq=2159799.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RB3LYP) = -1451.87603168 A.U. after 24 cycles
NFock= 24 Conv=0.15D-08 -V/T= 2.0019
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 26 -0.000166064 -0.000329281 -0.000000000
2 8 -0.002800180 -0.013425669 0.000000000
3 6 -0.019899502 -0.011378783 0.000000000
4 8 0.022865747 0.025133733 -0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.025133733 RMS 0.012477444
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.033134375 RMS 0.015972393
Search for a local minimum.
Step number 9 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 8 9
DE= -7.86D-06 DEPred=-1.64D-03 R= 4.79D-03
Trust test= 4.79D-03 RLast= 4.44D-01 DXMaxT set to 4.19D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.02358
R2 0.02417 0.81301
R3 -0.01528 0.06675 1.44726
A1 -0.04196 0.02548 0.17898 0.18981
A2 0.00958 0.06486 0.09808 -0.02143 0.12950
A3 0.00000 0.00000 0.00000 -0.00000 -0.00000
A3
A3 0.05456
ITU= -1 1 1 1 -1 1 1
Use linear search instead of GDIIS.
Eigenvalues --- 0.01202 0.05456 0.09959 0.19320 0.81119
Eigenvalues --- 1.48717
RFO step: Lambda=-1.02751126D-03 EMin= 1.20161427D-02
Quartic linear search produced a step of -0.49108.
Iteration 1 RMS(Cart)= 0.07191963 RMS(Int)= 0.00415878
Iteration 2 RMS(Cart)= 0.00363323 RMS(Int)= 0.00000226
Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 3.37D-11 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 4.80558 0.00016 -0.19656 0.16388 -0.03267 4.77291
R2 2.25285 0.01240 0.01150 -0.00572 0.00578 2.25863
R3 2.20807 0.03313 0.00093 0.01347 0.01440 2.22248
A1 2.25473 0.00162 -0.04240 0.04251 0.00012 2.25485
A2 2.95115 0.01663 0.08298 0.03291 0.11589 3.06704
A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.033134 0.000450 NO
RMS Force 0.015972 0.000300 NO
Maximum Displacement 0.117573 0.001800 NO
RMS Displacement 0.071866 0.001200 NO
Predicted change in Energy=-1.245542D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 26 0 2.204892 8.146713 5.000000
2 8 0 4.730606 8.143603 5.000000
3 6 0 5.487049 9.068984 5.000000
4 8 0 6.161495 10.032467 5.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Fe 0.000000
2 O 2.525716 0.000000
3 C 3.409273 1.195214 0.000000
4 O 4.383010 2.369652 1.176085 0.000000
Stoichiometry CFeO2
Framework group CS[SG(CFeO2)]
Deg. of freedom 5
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 26 0 -0.970273 -1.210254 0.000000
2 8 0 0.000000 1.121657 -0.000000
3 6 0 1.145389 1.463154 -0.000000
4 8 0 2.294345 1.714305 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 34.7215963 1.6176394 1.5456302
Standard basis: 6-31G (6D, 7F)
There are 42 symmetry adapted cartesian basis functions of A' symmetry.
There are 14 symmetry adapted cartesian basis functions of A" symmetry.
There are 42 symmetry adapted basis functions of A' symmetry.
There are 14 symmetry adapted basis functions of A" symmetry.
56 basis functions, 160 primitive gaussians, 56 cartesian basis functions
24 alpha electrons 24 beta electrons
nuclear repulsion energy 150.0472248426 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14
NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14
Initial guess from the checkpoint file: "step_000_DFT.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 0.999977 -0.000000 -0.000000 -0.006797 Ang= -0.78 deg.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A')
(A") (A') (A') (A') (A') (A') (A") (A') (A') (A")
(A') (A') (A") (A')
Virtual (A") (A') (A') (A") (A') (A") (A') (A') (A') (A')
(A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
(A') (A')
ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form, NReq=2159799.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RB3LYP) = -1451.87748801 A.U. after 22 cycles
NFock= 22 Conv=0.34D-08 -V/T= 2.0020
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 26 -0.001245199 -0.000452148 -0.000000000
2 8 -0.000402016 -0.001845350 0.000000000
3 6 -0.007506517 -0.008743637 0.000000000
4 8 0.009153732 0.011041135 -0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.011041135 RMS 0.005352712
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.014295234 RMS 0.006128079
Search for a local minimum.
Step number 10 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 7 8 9 10
DE= -1.46D-03 DEPred=-1.25D-03 R= 1.17D+00
TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 7.0385D-01 3.6420D-01
Trust test= 1.17D+00 RLast= 1.21D-01 DXMaxT set to 4.19D-01
The second derivative matrix:
R1 R2 R3 A1 A2
R1 0.02116
R2 0.01860 0.80098
R3 -0.04207 0.00121 1.18423
A1 -0.04617 0.01742 0.13460 0.18267
A2 0.00094 0.04778 0.00331 -0.03562 0.11863
A3 0.00000 0.00000 0.00000 -0.00000 -0.00000
A3
A3 0.05456
ITU= 1 -1 1 1 1 -1 1
Use linear search instead of GDIIS.
Eigenvalues --- 0.00733 0.05456 0.09959 0.19176 0.80503
Eigenvalues --- 1.20395
RFO step: Lambda=-5.68618921D-04 EMin= 7.32934880D-03
Quartic linear search produced a step of 0.26195.
Iteration 1 RMS(Cart)= 0.12595822 RMS(Int)= 0.01150147
Iteration 2 RMS(Cart)= 0.01077219 RMS(Int)= 0.00000729
Iteration 3 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 6.19D-11 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 4.77291 0.00124 -0.00856 0.23702 0.22846 5.00137
R2 2.25863 0.00282 0.00151 -0.00753 -0.00602 2.25261
R3 2.22248 0.01430 0.00377 0.00837 0.01214 2.23462
A1 2.25485 0.00218 0.00003 0.06996 0.06999 2.32484
A2 3.06704 0.00259 0.03036 0.01527 0.04563 3.11267
A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.014295 0.000450 NO
RMS Force 0.006128 0.000300 NO
Maximum Displacement 0.217577 0.001800 NO
RMS Displacement 0.135852 0.001200 NO
Predicted change in Energy=-3.753860D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 26 0 2.089755 8.074196 5.000000
2 8 0 4.733580 8.195565 5.000000
3 6 0 5.508926 9.100977 5.000000
4 8 0 6.251781 10.021028 5.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Fe 0.000000
2 O 2.646610 0.000000
3 C 3.570015 1.192029 0.000000
4 O 4.594847 2.374289 1.182508 0.000000
Stoichiometry CFeO2
Framework group CS[SG(CFeO2)]
Deg. of freedom 5
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 26 0 -0.932574 -1.339030 -0.000000
2 8 0 -0.000000 1.137832 0.000000
3 6 0 1.100722 1.595372 0.000000
4 8 0 2.205324 2.017487 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 40.8689589 1.4655449 1.4148103
Standard basis: 6-31G (6D, 7F)
There are 42 symmetry adapted cartesian basis functions of A' symmetry.
There are 14 symmetry adapted cartesian basis functions of A" symmetry.
There are 42 symmetry adapted basis functions of A' symmetry.
There are 14 symmetry adapted basis functions of A" symmetry.
56 basis functions, 160 primitive gaussians, 56 cartesian basis functions
24 alpha electrons 24 beta electrons
nuclear repulsion energy 145.7201198998 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 56 RedAO= T EigKep= 1.76D-03 NBF= 42 14
NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 42 14
Initial guess from the checkpoint file: "step_000_DFT.chk"
B after Tr= 0.000000 -0.000000 0.000000
Rot= 0.999288 0.000000 0.000000 -0.037728 Ang= -4.32 deg.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A')
(A") (A') (A') (A') (A') (A') (A") (A') (A') (A")
(A') (A') (A") (A')
Virtual (A") (A') (A') (A") (A') (A") (A') (A') (A') (A')
(A") (A') (A') (A") (A') (A') (A') (A") (A') (A')
(A') (A') (A") (A') (A") (A') (A') (A") (A') (A')
(A') (A')
ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form, NReq=2159799.
Requested convergence on RMS density matrix=1.00