JOB |
Atomic coordinates [Å]
| 45 |
|
|
|
| /CASSCF_NEVPT2/LS/ECLIPSED Cr(1,3-Me_ind)2_EC_ls |
|
|
|
| Cr |
0.557863 |
0.558803 |
0.398350 |
| C |
-0.435109 |
0.278591 |
2.277757 |
| C |
0.962954 |
0.540751 |
2.468626 |
| C |
1.732202 |
-0.495529 |
1.839128 |
| C |
0.798522 |
-1.444867 |
1.301348 |
| C |
0.975161 |
-2.608305 |
0.510671 |
| H |
1.973544 |
-2.972948 |
0.297151 |
| C |
-0.127555 |
-3.267721 |
0.029163 |
| H |
0.000303 |
-4.159117 |
-0.573794 |
| C |
-1.439230 |
-2.800742 |
0.299511 |
| H |
-2.285317 |
-3.346459 |
-0.101742 |
| C |
-1.652275 |
-1.672126 |
1.050115 |
| H |
-2.659210 |
-1.323708 |
1.250499 |
| C |
-0.539343 |
-0.966980 |
1.574470 |
| C |
-1.571378 |
1.083706 |
2.823914 |
| H |
-1.882306 |
0.706889 |
3.804866 |
| H |
-2.442760 |
1.047277 |
2.166160 |
| H |
-1.287433 |
2.130913 |
2.945625 |
| C |
-0.352973 |
2.186660 |
-0.644156 |
| C |
1.024159 |
2.472932 |
-0.355247 |
| C |
1.859085 |
1.509941 |
-1.015101 |
| C |
0.996063 |
0.651205 |
-1.773285 |
| C |
1.250508 |
-0.511293 |
-2.544559 |
| H |
2.270783 |
-0.831138 |
-2.724078 |
| C |
0.194875 |
-1.215444 |
-3.066409 |
| H |
0.382153 |
-2.103136 |
-3.659374 |
| C |
-1.144778 |
-0.808871 |
-2.839320 |
| H |
-1.952040 |
-1.395156 |
-3.262519 |
| C |
-1.432585 |
0.304466 |
-2.090815 |
| H |
-2.460205 |
0.605794 |
-1.921944 |
| C |
-0.370298 |
1.067246 |
-1.543446 |
| C |
-1.538823 |
2.987739 |
-0.208121 |
| H |
-1.791717 |
3.751110 |
-0.952673 |
| H |
-1.342256 |
3.498000 |
0.736761 |
| H |
-2.420794 |
2.357643 |
-0.071040 |
| C |
3.221349 |
-0.637379 |
1.862228 |
| H |
3.707670 |
0.336050 |
1.950267 |
| H |
3.543757 |
-1.248858 |
2.712639 |
| H |
3.593272 |
-1.116456 |
0.953508 |
| C |
3.354718 |
1.486832 |
-1.018254 |
| H |
3.753219 |
2.051976 |
-1.868397 |
| H |
3.755640 |
1.933094 |
-0.106046 |
| H |
3.741122 |
0.467627 |
-1.090515 |
| H |
1.378676 |
3.305954 |
0.234443 |
| H |
1.371293 |
1.367445 |
3.031826 |
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| Cr1 |
C22 |
2.217331 |
| Cr1 |
C14 |
2.217010 |
| Cr1 |
C31 |
2.211463 |
| Cr1 |
C5 |
2.210886 |
| Cr1 |
C2 |
2.143988 |
| Cr1 |
C21 |
2.143755 |
| Cr1 |
C4 |
2.136944 |
| Cr1 |
C19 |
2.136904 |
| Cr1 |
C3 |
2.109613 |
| Cr1 |
C20 |
2.109320 |
| C2 |
C15 |
1.495863 |
| C2 |
C3 |
1.435179 |
| C2 |
C14 |
1.434198 |
| C3 |
C4 |
1.435927 |
| C3 |
H45 |
1.080443 |
| C4 |
C36 |
1.496066 |
| C4 |
C5 |
1.436039 |
| C5 |
C14 |
1.446670 |
| C5 |
C6 |
1.417730 |
| C6 |
C8 |
1.372101 |
| C6 |
H7 |
1.084124 |
| C8 |
C10 |
1.418326 |
| C8 |
H9 |
1.083740 |
| C10 |
C12 |
1.372067 |
| C10 |
H11 |
1.083824 |
| C12 |
C14 |
1.418026 |
| C12 |
H13 |
1.084190 |
| C15 |
H16 |
1.095871 |
| C15 |
H17 |
1.092371 |
| C15 |
H18 |
1.091825 |
| C19 |
C32 |
1.496026 |
| C19 |
C31 |
1.436005 |
| C19 |
C20 |
1.435936 |
| C20 |
C21 |
1.435221 |
| C20 |
H44 |
1.080436 |
| C21 |
C40 |
1.495815 |
| C21 |
C22 |
1.434252 |
| C22 |
C31 |
1.446672 |
| C22 |
C23 |
1.418100 |
| C23 |
C25 |
1.372048 |
| C23 |
H24 |
1.084200 |
| C25 |
C27 |
1.418288 |
| C25 |
H26 |
1.083825 |
| C27 |
C29 |
1.372083 |
| C27 |
H28 |
1.083743 |
| C29 |
C31 |
1.417709 |
| C29 |
H30 |
1.084121 |
| C32 |
H33 |
1.095924 |
| C32 |
H35 |
1.092559 |
| C32 |
H34 |
1.091699 |
| C36 |
H38 |
1.095925 |
| C36 |
H39 |
1.092526 |
| C36 |
H37 |
1.091706 |
| C40 |
H41 |
1.095871 |
| C40 |
H43 |
1.092387 |
| C40 |
H42 |
1.091793 |
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
0.95211 |
-0.79782 |
0.15429 |
| y |
2.07199 |
-1.74018 |
0.33182 |
| z |
1.44546 |
-1.21898 |
0.22648 |
| μ [Debye] |
|
|
1.09386 |
Wave function specification
|
|
| Number of closed shell electrons |
174 |
| Number of electrons in active shells |
4 |
| Number of internal orbitals |
87 |
| Number of active orbitals |
5 |
| Number of external orbitals |
962 |
| Spin quantum number |
2 1 0 |
| Total molecular charge |
0 |
CI expansion specifications
Block :
|
|
| Multiplicity |
|
| Number of determinants |
|
| Number of root(s) required |
|
| CI roots used/Weights |
|
Wave functions / Weights of the most important CSFs
Multiplicity :
Block: 1 , multiplicity: 5
Block: 2 , multiplicity: 3
| Conf |
|
Roots |
| 0 |
1 |
2 |
3 |
4 |
5 |
6 |
7 |
8 |
9 |
10 |
11 |
12 |
13 |
14 |
15 |
16 |
17 |
18 |
19 |
20 |
21 |
22 |
23 |
24 |
25 |
26 |
27 |
28 |
29 |
30 |
31 |
32 |
33 |
34 |
35 |
36 |
37 |
38 |
39 |
40 |
41 |
42 |
43 |
44 |
Block: 3 , multiplicity: 1
| Conf |
|
Roots |
| 0 |
1 |
2 |
3 |
4 |
5 |
6 |
7 |
8 |
9 |
10 |
11 |
12 |
13 |
14 |
15 |
16 |
17 |
18 |
19 |
20 |
21 |
22 |
23 |
24 |
25 |
26 |
27 |
28 |
29 |
30 |
31 |
32 |
33 |
34 |
35 |
36 |
37 |
38 |
39 |
40 |
41 |
42 |
43 |
44 |
45 |
46 |
47 |
48 |
49 |
Orbital specifications
/ SC-NEVPT2
|
|
| Frozen orbitals |
27 |
| Inactive orbitals |
87 |
| Active orbitals |
5 |
| External orbitals |
962 |
| Deleted orbitals |
0 |
| Total number of orbitals |
1054 |
Final results CASSCF
/ SC-NEVPT2
| Root |
Multiplicity |
CASSCF (au) |
∆E (eV) |
∆E (cm-1) |
NEVPT2 (au) |
∆E (eV) |
∆E (cm-1) |
