GENERAL INFO

Title: fe2n4_1prime_caspt2_quintet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322215
Program: Molcas 24.02 - 104-ge7f3928ab-dirty
Author: Vlaisavljevich, Bess
Formula: C44H48Fe2N8
Calculation type: Single point
Method: CASSCF CASPT2

Atomic coordinates [Å]

Atom x y z basis set
TYPE (primitive) / [contracted]

MOLECULAR INFO

Symmetry

Character Table for C1
Charge 0.000
Multiplicity 5

Integrals
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Velocity integrals
Relativistic Douglas-Kroll-Hess integrals:
- Parametrization : EXP
- DKH order of Hamiltonian: 2
- DKH order of Properties : 0
- multipole moment operators
- electric potential operators
- contact operators
Orbital angular momentum around ( 0.0190 -0.0488 0.0027 )
Velocity quadrupole around ( 0.0190 -0.0488 0.0027 )
Atomic mean-field integrals
RI decomposed two-electron repulsion integrals stored Cholesky style
- acCD auxiliary basis
- CD Threshold: 0.10E-03

Bond distances

Atom1 Atom2 Distance
Fe1 N5 1.971364
Fe1 N8 2.194258
Fe1 Fe2 2.507157
Fe1 N7 2.067541
Fe2 N6 1.965356
Fe2 N9 2.199360
Fe2 N3 2.069388
N3 C22 1.416443
N3 C13 1.402470
N4 C27 1.479992
N4 C11 1.447863
N4 C34 1.466519
N5 C16 1.386219
N5 C19 1.386358
N6 C21 1.383191
N6 C12 1.386421
N7 C30 1.400785
N7 C24 1.421923
N8 C42 1.453279
N8 C51 1.482142
N8 C50 1.469689
N9 C17 1.456112
N9 C41 1.471297
N9 C44 1.480492
N10 C47 1.465317
N10 C38 1.476871
N10 C14 1.442698
C11 C16 1.421196
C11 C20 1.388374
C12 C15 1.404669
C12 C14 1.423395
C13 C18 1.403249
C13 C17 1.410926
C14 C52 1.388851
C15 H55 1.080851
C15 C53 1.389194
C16 C26 1.405461
C17 C45 1.388996
C18 C23 1.385901
C18 H56 1.082264
C19 C36 1.405219
C19 C22 1.422318
C20 H57 1.081200
C20 C28 1.392904
C21 C25 1.406742
C21 C24 1.422494
C22 C33 1.395809
C23 H58 1.083337
C23 C37 1.391722
C24 C46 1.395537
C25 C35 1.387239
C25 H59 1.081303
C26 C39 1.388367
C26 H60 1.080410
C27 H62 1.096781
C27 H61 1.083728
C27 H63 1.089708
C28 H64 1.082160
C28 C39 1.388474
C29 H65 1.082619
C29 C43 1.390291
C29 C33 1.390489
C30 C32 1.403317
C30 C42 1.413049
C31 H66 1.082444
C31 C46 1.389771
C31 C35 1.391246
C32 H67 1.081940
C32 C40 1.387009
C33 H68 1.082963
C34 H71 1.086952
C34 H69 1.087708
C34 H70 1.097399
C35 H72 1.083259
C36 C43 1.388905
C36 H73 1.081012
C37 C45 1.389940
C37 H74 1.081943
C38 H98 1.097588
C38 H75 1.084013
C38 H76 1.090125
C39 H77 1.083419
C40 H78 1.083310
C40 C49 1.390663
C41 H79 1.084418
C41 H80 1.095788
C41 H81 1.089905
C42 C48 1.387118
C43 H82 1.083211
C44 H84 1.095903
C44 H85 1.086567
C44 H83 1.089403
C45 H86 1.081831
C46 H87 1.083465
C47 H99 1.098203
C47 H88 1.087615
C47 H89 1.086571
C48 H90 1.081806
C48 C49 1.390923
C49 H91 1.081821
C50 H94 1.090443
C50 H93 1.095837
C50 H92 1.083253
C51 H97 1.086688
C51 H95 1.090374
C51 H96 1.095536
C52 C54 1.393480
C52 H100 1.081192
C53 C54 1.387950
C53 H101 1.083387
C54 H102 1.082249

JOB |

RASSCF

Wave function specification
Number of closed shell electrons 412
Number of electrons in active shells 8
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 206
Number of active orbitals 16
Number of secondary orbitals 404
Spin quantum number 2.0
State symmetry 1
Total molecular charge 0.00

Orbital specifications
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 206
Active orbitals 16
RAS1 orbitals 0
RAS2 orbitals 16
RAS3 orbitals 0
Secondary orbitals 404
Deleted orbitals 0
Number of basis functions 626

CI expansion specifications
Number of determinants 960960
Number of root(s) required 1
CI roots used / Weights
1
1.00
Highest root included in the CI 1
Root passed to geometry opt. 1

Energies

Root Total energy (au) ∆E (eV) ∆E (cm-1)
1 -4671.866512 0.00 0

Wave functions / Weights of the most important CSFs

Conf 1111111111111111 1

Natural Occupation numbers

Active orbitals

Symmetry 1 1
207a 1.017435
208a 1.002782
209a 0.932840
210a 1.029692
211a 1.061029
212a 0.976940
213a 0.991169
214a 0.964366
215a 0.003146
216a 0.002750

Electrostatic moments

Charge
0.000

Dipole moment [Debye]

1

Quadrupole moment [Debye**Ang]

1

Population analysis

LoProp Charges

Mulliken atomic charges

CASPT2

Wave function specification
Number of closed shell electrons 284
Number of electrons in active shells 8
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 142
Number of active orbitals 16
Number of secondary orbitals 404
Spin quantum number 2.0
State symmetry 1
Total molecular charge 0.00

Orbital specifications
Symmetry species 1
a
Frozen orbitals 64
Inactive orbitals 142
Active orbitals 16
Secondary orbitals 404
Deleted orbitals 0
Number of basis functions 626

Single-State CASPT2

Root Total energy (au) ∆E (eV) ∆E (cm-1) Ref. Weight
1 -4677.3373670099 0.00 0 0.34626

Report data Creative Commons License
This HTML file Creative Commons License