JOB |
Atomic coordinates [Å]
| 58 |
|
|
|
| LB209_AILFT-CASSCF-NEVPT2 |
|
|
|
| Fe |
0.000000 |
0.000000 |
0.000000 |
| O |
0.013180 |
-1.824860 |
-0.621550 |
| O |
-0.142210 |
1.985270 |
0.000520 |
| O |
1.930430 |
-0.000000 |
0.000000 |
| O |
-1.934250 |
-0.237000 |
0.786490 |
| N |
-0.724320 |
0.479110 |
-1.911090 |
| N |
0.218430 |
-0.000280 |
2.132510 |
| N |
-0.988920 |
-0.108980 |
2.807990 |
| N |
-0.906620 |
1.836350 |
-2.182100 |
| C |
-0.575260 |
2.515000 |
-1.115360 |
| C |
-2.066790 |
-0.214070 |
2.036520 |
| C |
-1.139840 |
-0.314430 |
-2.825790 |
| C |
-1.063990 |
-1.759410 |
-2.764370 |
| C |
-0.488440 |
-2.448740 |
-1.665150 |
| C |
1.281310 |
0.131910 |
2.845640 |
| C |
2.593610 |
0.287880 |
2.291250 |
| C |
2.859770 |
0.219860 |
0.900270 |
| Br |
-2.195810 |
-4.785900 |
-5.370770 |
| Br |
6.346900 |
0.879190 |
3.994870 |
| C |
-0.450330 |
-3.851510 |
-1.735310 |
| H |
-0.000810 |
-4.379180 |
-0.898810 |
| C |
-0.933010 |
-4.549820 |
-2.808940 |
| H |
-0.876080 |
-5.633230 |
-2.833090 |
| C |
-1.506060 |
-3.853900 |
-3.870240 |
| C |
-1.582340 |
-2.481460 |
-3.853290 |
| H |
-2.023390 |
-1.943540 |
-4.687030 |
| H |
-1.585560 |
0.126240 |
-3.723760 |
| C |
-0.673850 |
3.989930 |
-1.182360 |
| C |
-1.321570 |
4.626230 |
-2.239260 |
| H |
-1.764190 |
4.023530 |
-3.025060 |
| C |
-1.395460 |
6.011000 |
-2.279620 |
| H |
-1.906170 |
6.495850 |
-3.107110 |
| C |
-0.822690 |
6.766930 |
-1.280340 |
| H |
-0.877070 |
7.851770 |
-1.316330 |
| C |
-0.176560 |
6.141510 |
-0.225400 |
| H |
0.276980 |
6.737630 |
0.561850 |
| C |
-0.105570 |
4.762010 |
-0.167330 |
| H |
0.396880 |
4.260740 |
0.653140 |
| C |
4.197190 |
0.369350 |
0.486020 |
| H |
4.403250 |
0.319420 |
-0.577950 |
| C |
5.211840 |
0.576570 |
1.392080 |
| H |
6.233570 |
0.691570 |
1.043390 |
| C |
4.934990 |
0.627770 |
2.754940 |
| C |
3.645230 |
0.480830 |
3.202020 |
| H |
3.431130 |
0.516560 |
4.266670 |
| H |
1.208030 |
0.158800 |
3.940810 |
| C |
-3.395580 |
-0.326950 |
2.674960 |
| C |
-4.514760 |
-0.349950 |
1.854130 |
| H |
-4.371280 |
-0.293730 |
0.779870 |
| C |
-5.785790 |
-0.447100 |
2.397640 |
| H |
-6.653100 |
-0.467340 |
1.745800 |
| C |
-5.939950 |
-0.511700 |
3.775880 |
| H |
-6.934580 |
-0.585630 |
4.206530 |
| C |
-4.831840 |
-0.486740 |
4.606870 |
| H |
-4.953320 |
-0.542980 |
5.683980 |
| C |
-3.561350 |
-0.393980 |
4.059700 |
| H |
-2.715100 |
-0.397060 |
4.741400 |
| H |
-1.023260 |
0.001030 |
3.813340 |
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| Fe1 |
N7 |
2.143668 |
| Fe1 |
O4 |
1.930430 |
| Fe1 |
O2 |
1.927852 |
| Fe1 |
N6 |
2.099155 |
| Fe1 |
O3 |
1.990357 |
| Fe1 |
O5 |
2.101442 |
| O2 |
C14 |
1.315276 |
| O3 |
C10 |
1.308944 |
| O4 |
C17 |
1.312439 |
| O5 |
C11 |
1.257246 |
| N6 |
N9 |
1.395987 |
| N6 |
C12 |
1.280249 |
| N7 |
C15 |
1.286757 |
| N7 |
N8 |
1.387726 |
| N8 |
H58 |
1.011934 |
| N8 |
C11 |
1.329667 |
| N9 |
C10 |
1.307019 |
| C10 |
C28 |
1.479739 |
| C11 |
C47 |
1.478523 |
| C12 |
H27 |
1.095083 |
| C12 |
C13 |
1.448272 |
| C13 |
C25 |
1.405628 |
| C13 |
C14 |
1.419408 |
| C14 |
C20 |
1.405040 |
| C15 |
C16 |
1.433111 |
| C15 |
H46 |
1.097948 |
| C16 |
C44 |
1.404506 |
| C16 |
C17 |
1.417848 |
| C17 |
C39 |
1.408063 |
| Br18 |
C24 |
1.896304 |
| Br19 |
C43 |
1.895819 |
| C20 |
H21 |
1.086387 |
| C20 |
C22 |
1.368685 |
| C22 |
H23 |
1.085173 |
| C22 |
C24 |
1.392497 |
| C24 |
C25 |
1.374663 |
| C25 |
H26 |
1.085820 |
| C28 |
C37 |
1.396186 |
| C28 |
C29 |
1.393362 |
| C29 |
C31 |
1.387327 |
| C29 |
H30 |
1.084731 |
| C31 |
H32 |
1.086574 |
| C31 |
C33 |
1.377700 |
| C33 |
C35 |
1.386194 |
| C33 |
H34 |
1.086798 |
| C35 |
H36 |
1.086655 |
| C35 |
C37 |
1.382545 |
| C37 |
H38 |
1.084850 |
| C39 |
H40 |
1.084890 |
| C39 |
C41 |
1.376009 |
| C41 |
H42 |
1.085699 |
| C41 |
C43 |
1.391637 |
| C43 |
C44 |
1.372936 |
| C44 |
H45 |
1.086552 |
| C47 |
C48 |
1.388112 |
| C47 |
C56 |
1.396237 |
| C48 |
H49 |
1.085257 |
| C48 |
C50 |
1.385770 |
| C50 |
C52 |
1.388339 |
| C50 |
H51 |
1.085141 |
| C52 |
C54 |
1.385307 |
| C52 |
H53 |
1.086377 |
| C54 |
C56 |
1.386414 |
| C54 |
H55 |
1.085397 |
| C56 |
H57 |
1.086675 |
Electrostatic moments
Charge
Dipole moment CASSCF/ALL STATES AVERAGE
|
NUC |
ELEC |
TOTAL |
| x |
-56.674977681 |
54.486531661 |
-2.188446019 |
| y |
51.691729820 |
-51.337802394 |
0.353927426 |
| z |
23.373079768 |
-19.332317571 |
4.040762197 |
| μ [Debye] |
|
|
11.714992215 |
Wave function specification
|
|
| Number of closed shell electrons |
338 |
| Number of electrons in active shells |
5 |
| Number of internal orbitals |
169 |
| Number of active orbitals |
5 |
| Number of external orbitals |
825 |
| Spin quantum number |
2.5 1.5 0.5 |
| 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: 0 , multiplicity: 6
Block: 1 , multiplicity: 4
Block: 2 , multiplicity: 2
Final results CASSCF
| Root |
Multiplicity |
CASSCF (au) |
∆E (eV) |
∆E (cm-1) |
