JOB |
Atomic coordinates [Å]
| 33 |
|
|
|
| /CASSCF_NEVPT2/LS/STAGGERED Cr(ind)2_STAG_ls |
|
|
|
| Cr |
-0.007781 |
-0.020439 |
-0.015650 |
| C |
-0.750174 |
-1.187803 |
-1.643432 |
| C |
-0.047635 |
-0.037938 |
-2.125312 |
| C |
-0.729605 |
1.132172 |
-1.663085 |
| C |
-1.897358 |
0.710922 |
-0.944229 |
| C |
-2.897966 |
1.424012 |
-0.236413 |
| H |
-2.894257 |
2.508225 |
-0.240654 |
| C |
-3.878547 |
0.726836 |
0.423835 |
| H |
-4.656384 |
1.264912 |
0.953279 |
| C |
-3.891146 |
-0.691284 |
0.435891 |
| H |
-4.678336 |
-1.206387 |
0.974280 |
| C |
-2.923207 |
-1.416882 |
-0.212273 |
| H |
-2.938742 |
-2.500907 |
-0.198057 |
| C |
-1.910189 |
-0.733814 |
-0.931960 |
| C |
0.733816 |
1.146740 |
1.612633 |
| C |
0.031455 |
-0.003375 |
2.094096 |
| C |
0.713752 |
-1.173235 |
1.631827 |
| C |
1.881680 |
-0.751598 |
0.913419 |
| C |
2.882777 |
-1.464305 |
0.205931 |
| H |
2.879300 |
-2.548520 |
0.209893 |
| C |
3.863572 |
-0.766748 |
-0.453605 |
| H |
4.641820 |
-1.304511 |
-0.982759 |
| C |
3.875869 |
0.651376 |
-0.465289 |
| H |
4.663253 |
1.166768 |
-1.003122 |
| C |
2.907422 |
1.376616 |
0.182521 |
| H |
2.922756 |
2.460646 |
0.168641 |
| C |
1.894210 |
0.693132 |
0.901540 |
| H |
0.418999 |
-2.195221 |
1.816473 |
| H |
-0.860248 |
0.009319 |
2.702152 |
| H |
0.843415 |
-0.051036 |
-2.734308 |
| H |
-0.435027 |
2.154049 |
-1.848592 |
| H |
-0.473505 |
-2.217722 |
-1.811216 |
| H |
0.457380 |
2.176593 |
1.781174 |
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| Cr1 |
C27 |
2.228899 |
| Cr1 |
C18 |
2.228862 |
| Cr1 |
C14 |
2.228830 |
| Cr1 |
C5 |
2.228822 |
| Cr1 |
C17 |
2.136289 |
| Cr1 |
C4 |
2.136255 |
| Cr1 |
C15 |
2.136253 |
| Cr1 |
C2 |
2.136249 |
| Cr1 |
C16 |
2.110180 |
| Cr1 |
C3 |
2.110111 |
| C2 |
C14 |
1.434550 |
| C2 |
C3 |
1.431069 |
| C2 |
H32 |
1.079551 |
| C3 |
C4 |
1.431047 |
| C3 |
H30 |
1.079360 |
| C4 |
C5 |
1.434522 |
| C4 |
H31 |
1.079547 |
| C5 |
C14 |
1.444845 |
| C5 |
C6 |
1.417998 |
| C6 |
C8 |
1.372414 |
| C6 |
H7 |
1.084228 |
| C8 |
C10 |
1.418227 |
| C8 |
H9 |
1.083913 |
| C10 |
C12 |
1.372412 |
| C10 |
H11 |
1.083910 |
| C12 |
C14 |
1.418004 |
| C12 |
H13 |
1.084230 |
| C15 |
C27 |
1.434548 |
| C15 |
C16 |
1.431042 |
| C15 |
H33 |
1.079546 |
| C16 |
C17 |
1.431012 |
| C16 |
H29 |
1.079364 |
| C17 |
C18 |
1.434553 |
| C17 |
H28 |
1.079550 |
| C18 |
C27 |
1.444833 |
| C18 |
C19 |
1.417987 |
| C19 |
C21 |
1.372418 |
| C19 |
H20 |
1.084228 |
| C21 |
C23 |
1.418225 |
| C21 |
H22 |
1.083911 |
| C23 |
C25 |
1.372414 |
| C23 |
H24 |
1.083913 |
| C25 |
C27 |
1.418005 |
| C25 |
H26 |
1.084227 |
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
-0.00009 |
0.00009 |
-0.00000 |
| y |
0.00104 |
-0.00123 |
-0.00019 |
| z |
0.00257 |
-0.00297 |
-0.00040 |
| μ [Debye] |
|
|
0.00112 |
Wave function specification
|
|
| Number of closed shell electrons |
142 |
| Number of electrons in active shells |
4 |
| Number of internal orbitals |
71 |
| Number of active orbitals |
5 |
| Number of external orbitals |
742 |
| 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 |
23 |
| Inactive orbitals |
71 |
| Active orbitals |
5 |
| External orbitals |
742 |
| Deleted orbitals |
0 |
| Total number of orbitals |
818 |
Final results CASSCF
/ SC-NEVPT2
| Root |
Multiplicity |
CASSCF (au) |
∆E (eV) |
∆E (cm-1) |
NEVPT2 (au) |
∆E (eV) |
∆E (cm-1) |
