JOB |
Atomic coordinates [Å]
| 39 |
|
|
|
| /CASSCF_NEVPT2/LS/STAGGERED Cr(1-Me_ind)2_STAG_ls |
|
|
|
| Cr |
0.000030 |
0.000061 |
0.000056 |
| C |
-0.773874 |
-1.179345 |
-1.614144 |
| C |
-0.087204 |
-0.022037 |
-2.107175 |
| C |
-0.752068 |
1.151991 |
-1.627858 |
| C |
-1.901303 |
0.733041 |
-0.880931 |
| C |
-2.878071 |
1.444757 |
-0.139466 |
| H |
-2.872647 |
2.529091 |
-0.140597 |
| C |
-3.840327 |
0.747091 |
0.547771 |
| H |
-4.600395 |
1.284511 |
1.103063 |
| C |
-3.856182 |
-0.670734 |
0.551957 |
| H |
-4.629148 |
-1.187142 |
1.109463 |
| C |
-2.910714 |
-1.395581 |
-0.130478 |
| H |
-2.935308 |
-2.479494 |
-0.124295 |
| C |
-1.915281 |
-0.712788 |
-0.875245 |
| C |
-0.416979 |
-2.605888 |
-1.893825 |
| H |
-0.932494 |
-2.975413 |
-2.787441 |
| H |
-0.692217 |
-3.256499 |
-1.060429 |
| H |
0.657224 |
-2.709887 |
-2.060576 |
| C |
0.773900 |
1.179467 |
1.614280 |
| C |
0.087261 |
0.022131 |
2.107287 |
| C |
0.752158 |
-1.151870 |
1.627949 |
| C |
1.901383 |
-0.732872 |
0.881030 |
| C |
2.878174 |
-1.444547 |
0.139555 |
| H |
2.872779 |
-2.528881 |
0.140665 |
| C |
3.840412 |
-0.746841 |
-0.547666 |
| H |
4.600496 |
-1.284228 |
-1.102967 |
| C |
3.856225 |
0.670985 |
-0.551825 |
| H |
4.629178 |
1.187426 |
-1.109319 |
| C |
2.910735 |
1.395792 |
0.130621 |
| H |
2.935299 |
2.479706 |
0.124459 |
| C |
1.915321 |
0.712957 |
0.875374 |
| C |
0.416957 |
2.605994 |
1.893978 |
| H |
0.932446 |
2.975520 |
2.787610 |
| H |
0.692190 |
3.256627 |
1.060598 |
| H |
-0.657252 |
2.709957 |
2.060713 |
| H |
-0.791234 |
0.038248 |
2.735537 |
| H |
0.791289 |
-0.038190 |
-2.735427 |
| H |
0.456012 |
-2.172814 |
1.817056 |
| H |
-0.455889 |
2.172923 |
-1.816980 |
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| Cr1 |
C31 |
2.223228 |
| Cr1 |
C14 |
2.223223 |
| Cr1 |
C5 |
2.220015 |
| Cr1 |
C22 |
2.220011 |
| Cr1 |
C19 |
2.143733 |
| Cr1 |
C2 |
2.143727 |
| Cr1 |
C4 |
2.131361 |
| Cr1 |
C21 |
2.131356 |
| Cr1 |
C3 |
2.109152 |
| Cr1 |
C20 |
2.109151 |
| C2 |
C15 |
1.496870 |
| C2 |
C14 |
1.437518 |
| C2 |
C3 |
1.433163 |
| C3 |
C4 |
1.431828 |
| C3 |
H37 |
1.080144 |
| C4 |
C5 |
1.433234 |
| C4 |
H39 |
1.079718 |
| C5 |
C14 |
1.445908 |
| C5 |
C6 |
1.417881 |
| C6 |
C8 |
1.372942 |
| C6 |
H7 |
1.084348 |
| C8 |
C10 |
1.417920 |
| C8 |
H9 |
1.083916 |
| C10 |
C12 |
1.372964 |
| C10 |
H11 |
1.083959 |
| C12 |
C14 |
1.418369 |
| C12 |
H13 |
1.084210 |
| C15 |
H16 |
1.095835 |
| C15 |
H17 |
1.092520 |
| C15 |
H18 |
1.092032 |
| C19 |
C32 |
1.496870 |
| C19 |
C31 |
1.437517 |
| C19 |
C20 |
1.433163 |
| C20 |
C21 |
1.431828 |
| C20 |
H36 |
1.080144 |
| C21 |
C22 |
1.433236 |
| C21 |
H38 |
1.079718 |
| C22 |
C31 |
1.445907 |
| C22 |
C23 |
1.417881 |
| C23 |
C25 |
1.372941 |
| C23 |
H24 |
1.084348 |
| C25 |
C27 |
1.417920 |
| C25 |
H26 |
1.083915 |
| C27 |
C29 |
1.372964 |
| C27 |
H28 |
1.083959 |
| C29 |
C31 |
1.418369 |
| C29 |
H30 |
1.084210 |
| C32 |
H33 |
1.095836 |
| C32 |
H34 |
1.092519 |
| C32 |
H35 |
1.092032 |
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
-0.00015 |
0.00014 |
-0.00001 |
| y |
0.00008 |
-0.00009 |
-0.00001 |
| z |
0.00008 |
-0.00007 |
0.00001 |
| μ [Debye] |
|
|
0.00004 |
Wave function specification
|
|
| Number of closed shell electrons |
158 |
| Number of electrons in active shells |
4 |
| Number of internal orbitals |
79 |
| Number of active orbitals |
5 |
| Number of external orbitals |
852 |
| 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 |
25 |
| Inactive orbitals |
79 |
| Active orbitals |
5 |
| External orbitals |
852 |
| Deleted orbitals |
0 |
| Total number of orbitals |
936 |
Final results CASSCF
/ SC-NEVPT2
| Root |
Multiplicity |
CASSCF (au) |
∆E (eV) |
∆E (cm-1) |
NEVPT2 (au) |
∆E (eV) |
∆E (cm-1) |
