GENERAL INFO
| Title: | /CASSCF_Calculations_on_XII_reduced_species Mo3H_Trip_CASSCF_12_12 |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/2213 |
| Program: | Molcas 23.10 - 591-ge1a33bc |
| Author: | Puiggalí I Jou, Jordi |
| Formula: | H13Mo3O62P2W15 |
| Calculation type: | Single point |
| Method: | CASSCF |
MOLECULAR INFO
Symmetry
Character Table for C1
| Charge | -5.000 |
| Multiplicity | 3 |
Integrals
| Multipole Moment integrals up to order 2 |
| Kinetic Energy integrals |
| Nuclear Attraction integrals (point charge) |
| One-Electron Hamiltonian integrals modified with ECP contributions |
| Velocity integrals |
| Pseudo Potential integrals |
| Orbital angular momentum around ( 0.1802 -0.0281 0.0119 ) |
| Velocity quadrupole around ( 0.1802 -0.0281 0.0119 ) |
| RI decomposed two-electron repulsion integrals stored Cholesky style |
| - acCD auxiliary basis |
| - CD Threshold: 0.10E-03 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| W1 | O29 | 2.092108 |
| W1 | O88 | 1.707503 |
| W1 | O58 | 1.833888 |
| W1 | O40 | 1.912814 |
| W1 | O25 | 1.870617 |
| W2 | O43 | 1.900826 |
| W2 | O24 | 1.932361 |
| W2 | O49 | 1.705935 |
| W2 | O48 | 1.944969 |
| W2 | O22 | 1.925620 |
| W3 | O63 | 1.889664 |
| W3 | O45 | 1.706807 |
| W3 | O27 | 1.884187 |
| W3 | O50 | 1.936872 |
| W3 | O23 | 1.957334 |
| W4 | O24 | 1.894929 |
| W4 | O55 | 1.706077 |
| W4 | O39 | 2.113148 |
| W4 | O66 | 1.855171 |
| W4 | O41 | 1.842832 |
| W5 | O54 | 2.113320 |
| W5 | O63 | 1.895478 |
| W5 | O59 | 1.703849 |
| W5 | O28 | 1.925401 |
| W5 | O42 | 1.847258 |
| W6 | O31 | 1.706368 |
| W6 | O50 | 1.903291 |
| W6 | O48 | 1.850514 |
| W6 | O47 | 2.128144 |
| W6 | O53 | 1.842314 |
| W7 | O57 | 1.928047 |
| W7 | O42 | 1.902791 |
| W7 | O58 | 1.980426 |
| W7 | O56 | 1.703323 |
| W7 | O37 | 1.929110 |
| W8 | O38 | 1.706620 |
| W8 | O57 | 1.838972 |
| W8 | O23 | 1.838868 |
| W8 | O29 | 2.170801 |
| W8 | O26 | 1.930396 |
| W9 | O40 | 1.959307 |
| W9 | O68 | 1.709688 |
| W9 | O51 | 1.952792 |
| W9 | O33 | 1.895494 |
| W9 | O34 | 1.841421 |
| W10 | O30 | 1.895783 |
| W10 | O28 | 1.894825 |
| W10 | O66 | 1.950803 |
| W10 | O73 | 1.707021 |
| W10 | O60 | 1.928109 |
| W11 | O37 | 1.879341 |
| W11 | O69 | 1.922771 |
| W11 | O60 | 1.878757 |
| W11 | O32 | 2.008637 |
| W11 | O71 | 1.706660 |
| W12 | O44 | 1.881500 |
| W12 | O32 | 1.846037 |
| W12 | O25 | 1.958771 |
| W12 | O36 | 1.708127 |
| W12 | O33 | 1.955821 |
| W13 | O44 | 1.927453 |
| W13 | O21 | 1.891071 |
| W13 | O75 | 1.706045 |
| W13 | O41 | 1.928476 |
| W13 | O69 | 1.878885 |
| W14 | O22 | 1.867055 |
| W14 | O70 | 1.705558 |
| W14 | O34 | 2.011071 |
| W14 | O21 | 1.921723 |
| W14 | O62 | 1.920801 |
| W15 | O26 | 1.906220 |
| W15 | O53 | 1.951101 |
| W15 | O62 | 1.864612 |
| W15 | O65 | 1.706841 |
| W15 | O51 | 1.908747 |
| Mo16 | O61 | 2.124380 |
| Mo16 | O82 | 2.224172 |
| Mo16 | O47 | 2.128570 |
| Mo16 | Mo18 | 2.657901 |
| Mo16 | O35 | 2.086946 |
| Mo16 | O43 | 1.993587 |
| Mo16 | O46 | 2.109208 |
| Mo16 | Mo17 | 2.659085 |
| Mo17 | O35 | 2.089400 |
| Mo17 | O52 | 2.102584 |
| Mo17 | O85 | 2.222530 |
| Mo17 | O30 | 2.008492 |
| Mo17 | O46 | 2.127406 |
| Mo17 | O39 | 2.121970 |
| Mo17 | Mo18 | 2.664118 |
| Mo18 | O61 | 2.113121 |
| Mo18 | O54 | 2.132795 |
| Mo18 | O79 | 2.223037 |
| Mo18 | O27 | 2.010641 |
| Mo18 | O35 | 2.089552 |
| Mo18 | O52 | 2.111585 |
| P19 | O77 | 1.596519 |
| P19 | O64 | 1.556481 |
| P19 | O67 | 1.552304 |
| P19 | O74 | 1.553459 |
| P20 | O78 | 1.532573 |
| P20 | O35 | 1.674363 |
| P20 | O72 | 1.531586 |
| P20 | O76 | 1.531034 |
| O29 | H95 | 0.975742 |
| O39 | H90 | 0.978653 |
| O46 | H93 | 0.969093 |
| O47 | H89 | 0.979456 |
| O52 | H94 | 0.968823 |
| O54 | H91 | 0.978255 |
| O61 | H92 | 0.969348 |
| O79 | H81 | 0.971932 |
| O79 | H80 | 0.971224 |
| O82 | H83 | 0.971297 |
| O82 | H84 | 0.972194 |
| O85 | H86 | 0.972252 |
| O85 | H87 | 0.971236 |
JOB |
CASSCF
Wave function specification
| Number of closed shell electrons | 784 |
| Number of electrons in active shells | 12 |
| Max number of holes in RAS1 space | 0 |
| Max nr of electrons in RAS3 space | 0 |
| Number of inactive orbitals | 392 |
| Number of active orbitals | 12 |
| Number of secondary orbitals | 602 |
| Spin quantum number | 1.0 |
| State symmetry | 1 |
| Total molecular charge | -5.00 |
Orbital specifications
| Symmetry species | 1 |
| a | |
| Frozen orbitals | 0 |
| Inactive orbitals | 392 |
| Active orbitals | 12 |
| RAS1 orbitals | 0 |
| RAS2 orbitals | 12 |
| RAS3 orbitals | 0 |
| Secondary orbitals | 602 |
| Deleted orbitals | 0 |
| Number of basis functions | 1006 |
CI expansion specifications
| Number of determinants | 627264 | ||
| 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 | -6539.212487 | 0.00 | 0 |
Wave functions / Weights of the most important CSFs
| Conf | 111111111111 | 1 |
|---|
Natural Occupation numbers
Active orbitals
| Symmetry 1 | 1 |
|---|---|
| 393a | 0.389232 |
| 394a | 1.722506 |
| 395a | 1.642811 |
| 396a | 0.978270 |
| 397a | 1.342842 |
| 398a | 0.755359 |
| 399a | 1.632027 |
| 400a | 1.227502 |
| 401a | 0.334972 |
| 402a | 1.010833 |
Electrostatic moments
Charge
| -5.000 |
Dipole moment [Debye]
| 1 |
|---|
Quadrupole moment [Debye**Ang]
| 1 |
|---|
Population analysis
Mulliken atomic charges
Report data
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