JOB |
Atomic coordinates [Å]
| 51 |
|
|
|
| /CASSCF_NEVPT2/LS/ECLIPSED Cr(2,4,7-Me_ind)2_EC_ls |
|
|
|
| Cr |
0.538123 |
0.537677 |
0.390214 |
| C |
-0.567687 |
0.138502 |
2.150278 |
| C |
0.749452 |
0.596675 |
2.500322 |
| C |
1.681200 |
-0.356230 |
1.977099 |
| C |
0.959667 |
-1.420281 |
1.351647 |
| C |
1.402053 |
-2.556619 |
0.616625 |
| C |
0.437185 |
-3.329678 |
0.017274 |
| H |
0.740365 |
-4.202361 |
-0.552430 |
| C |
-0.944257 |
-3.028665 |
0.113464 |
| H |
-1.654171 |
-3.676628 |
-0.389732 |
| C |
-1.412234 |
-1.942636 |
0.813865 |
| C |
-0.447222 |
-1.113334 |
1.451406 |
| C |
-0.208734 |
2.294146 |
-0.599520 |
| C |
1.204763 |
2.392229 |
-0.393878 |
| C |
1.814556 |
1.306512 |
-1.112707 |
| C |
0.782601 |
0.569339 |
-1.792265 |
| C |
0.818220 |
-0.629496 |
-2.558559 |
| C |
-0.385699 |
-1.148133 |
-2.971571 |
| H |
-0.392914 |
-2.064674 |
-3.552046 |
| C |
-1.622981 |
-0.531747 |
-2.659599 |
| H |
-2.538102 |
-0.993716 |
-3.016248 |
| C |
-1.703534 |
0.624932 |
-1.922405 |
| C |
-0.478627 |
1.194956 |
-1.473023 |
| C |
1.073760 |
1.763465 |
3.378293 |
| H |
1.054146 |
1.472685 |
4.434725 |
| H |
2.068336 |
2.157279 |
3.160492 |
| H |
0.351153 |
2.571457 |
3.244019 |
| C |
1.923116 |
3.503235 |
0.304190 |
| H |
2.858550 |
3.153007 |
0.746218 |
| H |
2.168723 |
4.308632 |
-0.397246 |
| H |
1.310469 |
3.931118 |
1.100018 |
| H |
-1.491115 |
0.635233 |
2.408943 |
| H |
-0.946251 |
2.952236 |
-0.163526 |
| H |
2.756165 |
-0.278055 |
2.050817 |
| H |
2.874965 |
1.107825 |
-1.162527 |
| C |
2.864673 |
-2.879776 |
0.546139 |
| H |
3.258435 |
-3.133503 |
1.536059 |
| H |
3.049829 |
-3.722633 |
-0.121510 |
| H |
3.442405 |
-2.021508 |
0.186794 |
| C |
2.129942 |
-1.273446 |
-2.890230 |
| H |
1.981208 |
-2.199187 |
-3.447910 |
| H |
2.755980 |
-0.605291 |
-3.490805 |
| H |
2.689595 |
-1.508394 |
-1.980666 |
| C |
-3.004478 |
1.301188 |
-1.607861 |
| H |
-3.062723 |
2.283077 |
-2.089337 |
| H |
-3.851163 |
0.702967 |
-1.948012 |
| H |
-3.112303 |
1.470301 |
-0.531085 |
| C |
-2.871765 |
-1.622311 |
0.924780 |
| H |
-3.471624 |
-2.323969 |
0.343441 |
| H |
-3.205755 |
-1.663243 |
1.966838 |
| H |
-3.077488 |
-0.612181 |
0.560158 |
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| Cr1 |
C23 |
2.222037 |
| Cr1 |
C5 |
2.221633 |
| Cr1 |
C16 |
2.196358 |
| Cr1 |
C12 |
2.196103 |
| Cr1 |
C4 |
2.150325 |
| Cr1 |
C13 |
2.150012 |
| Cr1 |
C3 |
2.121484 |
| Cr1 |
C14 |
2.120984 |
| Cr1 |
C2 |
2.116597 |
| Cr1 |
C15 |
2.116403 |
| C2 |
C12 |
1.438759 |
| C2 |
C3 |
1.437814 |
| C2 |
H32 |
1.079985 |
| C3 |
C24 |
1.495797 |
| C3 |
C4 |
1.431763 |
| C4 |
C5 |
1.429687 |
| C4 |
H34 |
1.080322 |
| C5 |
C12 |
1.443435 |
| C5 |
C6 |
1.423807 |
| C6 |
C36 |
1.499552 |
| C6 |
C7 |
1.373977 |
| C7 |
C9 |
1.417125 |
| C7 |
H8 |
1.085383 |
| C9 |
C11 |
1.374417 |
| C9 |
H10 |
1.084915 |
| C11 |
C48 |
1.498379 |
| C11 |
C12 |
1.423183 |
| C13 |
C14 |
1.431741 |
| C13 |
C23 |
1.429709 |
| C13 |
H33 |
1.080326 |
| C14 |
C28 |
1.495882 |
| C14 |
C15 |
1.437826 |
| C15 |
C16 |
1.438803 |
| C15 |
H35 |
1.080012 |
| C16 |
C23 |
1.443609 |
| C16 |
C17 |
1.423264 |
| C17 |
C40 |
1.498430 |
| C17 |
C18 |
1.374403 |
| C18 |
C20 |
1.417083 |
| C18 |
H19 |
1.084920 |
| C20 |
C22 |
1.373991 |
| C20 |
H21 |
1.085385 |
| C22 |
C44 |
1.499572 |
| C22 |
C23 |
1.423822 |
| C24 |
H25 |
1.095895 |
| C24 |
H27 |
1.092264 |
| C24 |
H26 |
1.091654 |
| C28 |
H30 |
1.095901 |
| C28 |
H29 |
1.092284 |
| C28 |
H31 |
1.091679 |
| C36 |
H39 |
1.095229 |
| C36 |
H37 |
1.095156 |
| C36 |
H38 |
1.091076 |
| C40 |
H42 |
1.095009 |
| C40 |
H43 |
1.093489 |
| C40 |
H41 |
1.090929 |
| C44 |
H47 |
1.095295 |
| C44 |
H45 |
1.095134 |
| C44 |
H46 |
1.091076 |
| C48 |
H50 |
1.095039 |
| C48 |
H51 |
1.093450 |
| C48 |
H49 |
1.090922 |
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
-0.64776 |
0.82637 |
0.17861 |
| y |
-1.41342 |
1.80680 |
0.39338 |
| z |
-0.97719 |
1.24455 |
0.26737 |
| μ [Debye] |
|
|
1.29141 |
Wave function specification
|
|
| Number of closed shell electrons |
190 |
| Number of electrons in active shells |
4 |
| Number of internal orbitals |
95 |
| Number of active orbitals |
5 |
| Number of external orbitals |
1072 |
| 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 |
29 |
| Inactive orbitals |
95 |
| Active orbitals |
5 |
| External orbitals |
1072 |
| Deleted orbitals |
0 |
| Total number of orbitals |
1172 |
Final results CASSCF
/ SC-NEVPT2
| Root |
Multiplicity |
CASSCF (au) |
∆E (eV) |
∆E (cm-1) |
NEVPT2 (au) |
∆E (eV) |
∆E (cm-1) |
