Title: | anion_geom_10e18o_quintet |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/314787 |
Program: | Molcas 23.02 - 251-g879886393 |
Author: | Vlaisavljevich, Bess |
Formula: | C12H30B3U |
Calculation type: | Single point |
Method: | CASSCF |
Character Table for C1
Charge | -1.000 |
Multiplicity | 5 |
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 (-0.8697 -0.0016 0.0019 ) |
Velocity quadrupole around (-0.8697 -0.0016 0.0019 ) |
Atomic mean-field integrals |
Cholesky decomposed two-electron repulsion integrals |
- CD Threshold: 0.10E-03 |
Atom1 | Atom2 | Distance |
---|---|---|
U1 | C7 | 2.680875 |
U1 | B14 | 2.593795 |
U1 | B16 | 2.593222 |
U1 | B15 | 2.592222 |
C2 | C8 | 1.505879 |
C2 | C7 | 1.430730 |
C2 | C3 | 1.409819 |
C3 | C9 | 1.504391 |
C3 | C4 | 1.425161 |
C4 | C10 | 1.503787 |
C4 | C5 | 1.431717 |
C5 | C11 | 1.504802 |
C5 | C6 | 1.408874 |
C6 | C12 | 1.504459 |
C6 | C7 | 1.427308 |
C7 | C13 | 1.502863 |
C8 | H17 | 1.094705 |
C8 | H18 | 1.093971 |
C8 | H19 | 1.088207 |
C9 | H32 | 1.098880 |
C9 | H33 | 1.090439 |
C9 | H34 | 1.088340 |
C10 | H29 | 1.096412 |
C10 | H30 | 1.094239 |
C10 | H31 | 1.088298 |
C11 | H26 | 1.099253 |
C11 | H27 | 1.089959 |
C11 | H28 | 1.088619 |
C12 | H23 | 1.095122 |
C12 | H24 | 1.093491 |
C12 | H25 | 1.087791 |
C13 | H20 | 1.101187 |
C13 | H21 | 1.090740 |
C13 | H22 | 1.088855 |
B14 | H39 | 1.245097 |
B14 | H41 | 1.243297 |
B14 | H40 | 1.236635 |
B14 | H42 | 1.205832 |
B15 | H35 | 1.244270 |
B15 | H38 | 1.242974 |
B15 | H36 | 1.236865 |
B15 | H37 | 1.205801 |
B16 | H43 | 1.243982 |
B16 | H46 | 1.242381 |
B16 | H45 | 1.236662 |
B16 | H44 | 1.205846 |
Number of closed shell electrons | 200 |
Number of electrons in active shells | 10 |
Max number of holes in RAS1 space | 0 |
Max nr of electrons in RAS3 space | 0 |
Number of inactive orbitals | 100 |
Number of active orbitals | 18 |
Number of secondary orbitals | 386 |
Spin quantum number | 2.0 |
State symmetry | 1 |
Total molecular charge | -1.00 |
Symmetry species | 1 |
a | |
Frozen orbitals | 0 |
Inactive orbitals | 100 |
Active orbitals | 18 |
RAS1 orbitals | 0 |
RAS2 orbitals | 18 |
RAS3 orbitals | 0 |
Secondary orbitals | 386 |
Deleted orbitals | 0 |
Number of basis functions | 504 |
Number of determinants | 25968384 | ||
Number of root(s) required | 1 | ||
CI roots used / Weights |
|
||
Highest root included in the CI | 1 | ||
Root passed to geometry opt. | 1 |
Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) |
1 | -28496.127155 | 0.00 | 0 |
Conf | 111111111111111111 | 1 |
---|
Symmetry 1 | 1 |
---|---|
101a | 1.959473 |
102a | 1.932307 |
103a | 1.934720 |
104a | 0.935684 |
105a | 0.930738 |
106a | 0.989129 |
107a | 0.993050 |
108a | 0.110720 |
109a | 0.091805 |
110a | 0.048384 |
-1.000 |
1 |
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1 |
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