Molecule Viewer
Molecular Orbitals
- 1 -2817.22 eV View
- 2 -1316.43 eV View
- 3 -298.17 eV View
- 4 -278.76 eV View
- 5 -209.13 eV View
- 6 -209.02 eV View
- 7 -209.02 eV View
- 8 -98.59 eV View
- 9 -56.11 eV View
- 10 -55.81 eV View
- 11 -55.80 eV View
- 12 -26.03 eV View
- 13 -23.27 eV View
- 14 -13.44 eV View
- 15 -13.43 eV View
- 16 -11.06 eV View
- 17 -9.88 eV View
- 18 -9.84 eV View
- 19 -8.54 eV View
- 20 4.49 eV View
- 21 7.16 eV View
- 22 11.10 eV View
- 23 16.66 eV View
- 24 20.41 eV View
- 25 20.54 eV View
- 26 21.88 eV View
Vibrational Frequencies
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Calculation failed
INPUT FOR CAVITY DEFINITION---------------------------
ATOM COORDINATES RADIUS EPS
1 -0.5236 -0.1727 -1.7016 1.7000 78.3900
2 0.5303 0.1090 -1.7185 1.2000 78.3900
3 -0.6994 -0.9423 -2.4490 1.2000 78.3900
4 -1.5628 1.3504 -2.0578 0.0000 78.3900
5 -0.7711 -0.5710 -0.7189 1.2000 78.3900
6 -3.3332 1.7312 -2.5972 1.8100 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Sat Sep 19 17:08:33 2020