GENERAL INFO
| Title: | pt2_9e13o_1D |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/314768 |
| Program: | Molcas 23.02 - 251-g879886393 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C9H24B3U |
| Calculation type: | Single point |
| Method: | CASSCF CASPT2 |
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 |
| 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 (-0.8216 -0.0037 -0.0548 ) |
| Velocity quadrupole around (-0.8216 -0.0037 -0.0548 ) |
| Atomic mean-field integrals |
| Cholesky decomposed two-electron repulsion integrals |
| - CD Threshold: 0.10E-03 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| U1 | B13 | 2.516433 |
| U1 | B11 | 2.516427 |
| U1 | B12 | 2.516395 |
| C2 | C8 | 1.496222 |
| C2 | C3 | 1.405499 |
| C2 | C7 | 1.397197 |
| C3 | C4 | 1.397229 |
| C3 | H35 | 1.084544 |
| C4 | C9 | 1.496188 |
| C4 | C5 | 1.405560 |
| C5 | C6 | 1.397112 |
| C5 | H36 | 1.084519 |
| C6 | C10 | 1.496227 |
| C6 | C7 | 1.405523 |
| C7 | H37 | 1.084522 |
| C8 | H14 | 1.094555 |
| C8 | H15 | 1.090387 |
| C8 | H16 | 1.089719 |
| C9 | H20 | 1.094557 |
| C9 | H21 | 1.090384 |
| C9 | H22 | 1.089674 |
| C10 | H17 | 1.094531 |
| C10 | H18 | 1.090417 |
| C10 | H19 | 1.089680 |
| B11 | H27 | 1.249920 |
| B11 | H29 | 1.248653 |
| B11 | H28 | 1.243575 |
| B11 | H30 | 1.195769 |
| B12 | H26 | 1.250133 |
| B12 | H23 | 1.248725 |
| B12 | H24 | 1.243496 |
| B12 | H25 | 1.195747 |
| B13 | H31 | 1.250233 |
| B13 | H34 | 1.248433 |
| B13 | H33 | 1.243386 |
| B13 | H32 | 1.195761 |
JOB |
RASSCF
Wave function specification
| Number of closed shell electrons | 176 |
| 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 | 88 |
| Number of active orbitals | 13 |
| Number of secondary orbitals | 355 |
| Spin quantum number | 0.5 |
| State symmetry | 1 |
| Total molecular charge | 0.00 |
Orbital specifications
| Symmetry species | 1 |
| a | |
| Frozen orbitals | 0 |
| Inactive orbitals | 88 |
| Active orbitals | 13 |
| RAS1 orbitals | 0 |
| RAS2 orbitals | 13 |
| RAS3 orbitals | 0 |
| Secondary orbitals | 355 |
| Deleted orbitals | 0 |
| Number of basis functions | 456 |
CI expansion specifications
| Number of determinants | 920205 | ||
| 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 | -28378.937597 | 0.00 | 0 |
Wave functions / Weights of the most important CSFs
| Conf | 1111111111111 | 1 |
|---|
Natural Occupation numbers
Active orbitals
| Symmetry 1 | 1 |
|---|---|
| 89a | 0.077679 |
| 90a | 0.085088 |
| 91a | 0.032486 |
| 92a | 1.917340 |
| 93a | 0.007070 |
| 94a | 0.008267 |
| 95a | 0.995417 |
| 96a | 0.209521 |
| 97a | 1.961362 |
| 98a | 1.916174 |
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 | 74 |
| 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 | 37 |
| Number of active orbitals | 13 |
| Number of secondary orbitals | 355 |
| Spin quantum number | 0.5 |
| State symmetry | 1 |
| Total molecular charge | 0.00 |
Orbital specifications
| Symmetry species | 1 |
| a | |
| Frozen orbitals | 51 |
| Inactive orbitals | 37 |
| Active orbitals | 13 |
| Secondary orbitals | 355 |
| Deleted orbitals | 0 |
| Number of basis functions | 456 |
Single-State CASPT2
| Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) | Ref. Weight |
|---|---|---|---|---|
| 1 | -28381.0297130532 | 0.00 | 0 | 0.58358 |
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