GENERAL INFO
| Title: | fe2n2s2_caspt2_quintet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322225 |
| Program: | Molcas 24.02 - 104-ge7f3928ab-dirty |
| Author: | Vlaisavljevich, Bess |
| Formula: | C40H36Fe2N4S4 |
| Calculation type: | Single point |
| Method: | CASSCF CASPT2 |
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 (-0.0002 -0.0589 -0.1870 ) |
| Velocity quadrupole around (-0.0002 -0.0589 -0.1870 ) |
| 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 | S4 | 2.469949 |
| Fe1 | N11 | 1.992380 |
| Fe1 | N6 | 2.049356 |
| Fe2 | S3 | 2.470122 |
| Fe2 | N7 | 1.992129 |
| Fe2 | N8 | 2.049208 |
| S3 | C38 | 1.827137 |
| S3 | C23 | 1.787123 |
| S4 | C28 | 1.827244 |
| S4 | C32 | 1.787035 |
| S5 | C17 | 1.782030 |
| S5 | C39 | 1.827289 |
| N6 | C10 | 1.425426 |
| N6 | C14 | 1.397086 |
| N7 | C22 | 1.388760 |
| N7 | C9 | 1.379298 |
| N8 | C31 | 1.425683 |
| N8 | C13 | 1.397112 |
| C9 | C17 | 1.421761 |
| C9 | C20 | 1.410930 |
| C10 | C22 | 1.416401 |
| C10 | C41 | 1.394166 |
| N11 | C15 | 1.388722 |
| N11 | C26 | 1.379301 |
| C12 | H60 | 1.082186 |
| C12 | C27 | 1.382477 |
| C12 | C13 | 1.407314 |
| C13 | C23 | 1.412364 |
| C14 | C29 | 1.407354 |
| C14 | C32 | 1.412465 |
| C15 | C18 | 1.406820 |
| C15 | C31 | 1.416490 |
| C16 | C17 | 1.391751 |
| C16 | H61 | 1.083036 |
| C16 | C35 | 1.388198 |
| C18 | H62 | 1.081253 |
| C18 | C30 | 1.387745 |
| C19 | C33 | 1.388837 |
| C19 | C31 | 1.394171 |
| C19 | H63 | 1.083078 |
| C20 | C36 | 1.384800 |
| C20 | H64 | 1.080645 |
| C21 | H65 | 1.082805 |
| C21 | C23 | 1.394466 |
| C21 | C24 | 1.385553 |
| C22 | C42 | 1.406772 |
| C24 | H66 | 1.082006 |
| C24 | C27 | 1.395501 |
| C25 | H83 | 1.083362 |
| C25 | C29 | 1.382472 |
| C25 | C43 | 1.395484 |
| C26 | C44 | 1.421799 |
| C26 | C34 | 1.410969 |
| C27 | H67 | 1.083357 |
| C28 | H69 | 1.087472 |
| C28 | H84 | 1.088361 |
| C28 | H68 | 1.089835 |
| C29 | H70 | 1.082205 |
| C30 | H71 | 1.083238 |
| C30 | C33 | 1.392532 |
| C32 | C45 | 1.394453 |
| C33 | H72 | 1.082221 |
| C34 | C37 | 1.384813 |
| C34 | H73 | 1.080649 |
| C35 | H74 | 1.081851 |
| C35 | C36 | 1.393563 |
| C36 | H75 | 1.083759 |
| C37 | C46 | 1.393523 |
| C37 | H76 | 1.083759 |
| C38 | H77 | 1.089835 |
| C38 | H79 | 1.087473 |
| C38 | H78 | 1.088396 |
| C39 | H81 | 1.087998 |
| C39 | H80 | 1.088407 |
| C39 | H82 | 1.088071 |
| S40 | C47 | 1.827295 |
| S40 | C44 | 1.781909 |
| C41 | C48 | 1.388789 |
| C41 | H85 | 1.083094 |
| C42 | H86 | 1.081274 |
| C42 | C49 | 1.387718 |
| C43 | H51 | 1.082002 |
| C43 | C45 | 1.385573 |
| C44 | C50 | 1.391713 |
| C45 | H52 | 1.082828 |
| C46 | H53 | 1.081853 |
| C46 | C50 | 1.388196 |
| C47 | H56 | 1.088075 |
| C47 | H54 | 1.088406 |
| C47 | H55 | 1.087988 |
| C48 | H57 | 1.082227 |
| C48 | C49 | 1.392531 |
| C49 | H58 | 1.083238 |
| C50 | H59 | 1.083039 |
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 | 388 |
| 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 | 388 |
| Deleted orbitals | 0 |
| Number of basis functions | 610 |
CI expansion specifications
| Number of determinants | 960960 | ||
| Number of root(s) required | 1 | ||
| CI roots used / Weights |
|
||
| Highest root included in the CI | 1 | ||
| Root passed to geometry opt. | 1 |
Energies
| Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) |
| 1 | -5890.221565 | 0.00 | 0 |
Wave functions / Weights of the most important CSFs
| Conf | 1111111111111111 | 1 |
|---|
Natural Occupation numbers
Active orbitals
| Symmetry 1 | 1 |
|---|---|
| 207a | 0.965701 |
| 208a | 1.028260 |
| 209a | 0.969626 |
| 210a | 0.992578 |
| 211a | 1.024431 |
| 212a | 1.001400 |
| 213a | 1.012542 |
| 214a | 0.981759 |
| 215a | 0.003108 |
| 216a | 0.002549 |
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 | 260 |
| 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 | 130 |
| Number of active orbitals | 16 |
| Number of secondary orbitals | 388 |
| Spin quantum number | 2.0 |
| State symmetry | 1 |
| Total molecular charge | 0.00 |
Orbital specifications
| Symmetry species | 1 |
| a | |
| Frozen orbitals | 76 |
| Inactive orbitals | 130 |
| Active orbitals | 16 |
| Secondary orbitals | 388 |
| Deleted orbitals | 0 |
| Number of basis functions | 610 |
Single-State CASPT2
| Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) | Ref. Weight |
|---|---|---|---|---|
| 1 | -5895.2688035652 | 0.00 | 0 | 0.34909 |
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