GENERAL INFO
| Title: | /CASSCF_output_files/CASSCF-TS-Me-Radical K-TS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499171 |
| Program: | Molcas 22.06 - 68-gf3046b4 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | CASSCF |
MOLECULAR INFO
Symmetry
Character Table for C1
| Charge | 0.000 |
| Multiplicity | 2 |
Integrals
| Multipole Moment integrals up to order 2 |
| Kinetic Energy integrals |
| Nuclear Attraction integrals (point charge) |
| One-Electron Hamiltonian integrals |
| Velocity integrals |
| Orbital angular momentum around ( 0.0612 0.0000 0.0233 ) |
| Velocity quadrupole around ( 0.0612 0.0000 0.0233 ) |
| RI decomposed two-electron repulsion integrals stored Cholesky style |
| - acCD auxiliary basis |
| - CD Threshold: 0.10E-03 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H8 | 1.102193 |
| C1 | H9 | 1.098989 |
| C1 | C2 | 1.539743 |
| C1 | C6 | 1.549614 |
| C2 | C3 | 1.539743 |
| C2 | C5 | 1.661227 |
| C2 | C7 | 1.488877 |
| C3 | C4 | 1.549614 |
| C3 | H10 | 1.098990 |
| C3 | H11 | 1.102193 |
| C4 | C5 | 1.532727 |
| C4 | H12 | 1.102009 |
| C4 | H13 | 1.098634 |
| C5 | C6 | 1.532728 |
| C5 | C7 | 1.482664 |
| C6 | H15 | 1.102009 |
| C6 | H14 | 1.098634 |
| C7 | H17 | 1.094583 |
| C7 | H16 | 1.094583 |
| C18 | H21 | 1.091678 |
| C18 | H19 | 1.090974 |
| C18 | H20 | 1.090973 |
JOB |
CASSCF
Wave function specification
| Number of closed shell electrons | 52 |
| Number of electrons in active shells | 9 |
| Max number of holes in RAS1 space | 0 |
| Max nr of electrons in RAS3 space | 0 |
| Number of inactive orbitals | 26 |
| Number of active orbitals | 10 |
| Number of secondary orbitals | 265 |
| Spin quantum number | 0.5 |
| State symmetry | 1 |
| Total molecular charge | 0.00 |
Orbital specifications
| Symmetry species | 1 |
| a | |
| Frozen orbitals | 0 |
| Inactive orbitals | 26 |
| Active orbitals | 10 |
| RAS1 orbitals | 0 |
| RAS2 orbitals | 10 |
| RAS3 orbitals | 0 |
| Secondary orbitals | 265 |
| Deleted orbitals | 0 |
| Number of basis functions | 301 |
CI expansion specifications
| Number of determinants | 52920 | ||
| 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 | -310.430728 | 0.00 | 0 |
Wave functions / Weights of the most important CSFs
| Conf | 1111111111 | 1 |
|---|
Natural Occupation numbers
Active orbitals
| Symmetry 1 | 1 |
|---|---|
| 27a | 1.981456 |
| 28a | 1.975000 |
| 29a | 1.978124 |
| 30a | 0.999800 |
| 31a | 1.920966 |
| 32a | 0.075518 |
| 33a | 0.025267 |
| 34a | 0.006053 |
| 35a | 0.018109 |
| 36a | 0.019707 |
Report data
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