HyperChem log start -- Mon Apr 12 19:33:20 1999.
Single Point, SemiEmpirical, molecule = C:\HYPER\acetone.hin.
ZINDOS
Convergence limit = 0.0000100 Iteration limit = 50
Overlap weighting factors: P(Sigma-Sigma) = 1.2670 and P(Pi-Pi) = 0.6400
Accelerate convergence = NO
RHF Calculation:
Singlet state calculation
Configuration interaction will be used
Number of electrons = 24
Number of Double Occupied Levels = 12
Charge on the System = 0
Total Orbitals = 22
Number of Occupied Orbitals Used in CI = 3
Number of Unoccupied Orbitals Used in CI = 3
Starting ZINDO/S calculation with 22 orbitals
Iteration = 1 Difference = 10417.24213
Iteration = 2 Difference = 60.22976
Iteration = 3 Difference = 3.63238
Iteration = 4 Difference = 0.60401
Iteration = 5 Difference = 0.02837
Iteration = 6 Difference = 0.00573
Iteration = 7 Difference = 0.00017
Iteration = 8 Difference = 0.00056
Iteration = 9 Difference = 0.00011
Iteration = 10 Difference = 0.00000
Starting a singly excited CI calculation with 19 configurations.
Computing the integrals for CI matrix: done 0%.
Computing the integrals for CI matrix: done 10%.
Computing the integrals for CI matrix: done 20%.
Computing the integrals for CI matrix: done 30%.
Computing the integrals for CI matrix: done 40%.
Computing the integrals for CI matrix: done 50%.
Computing the integrals for CI matrix: done 60%.
Computing the integrals for CI matrix: done 70%.
Computing the integrals for CI matrix: done 80%.
Computing the integrals for CI matrix: done 90%.
Computing the integrals for CI matrix: done 100%.
Computing the CI matrix...
Diagonalizing the CI matrix...
Computing the properties of the CI states...
*********************************
********** UV Spectrum **********
*********************************
---- Absolute Energy in eV.
---- Dipole Moments in Debye.
*****************************************************************************
0 (Reference) Absolute Energy -904.83325
1 Spin S 0.00
State Dipole 4.5207
State Dipole Components -3.9150 -2.2603 0.0000
1 (Transition) Excitation Energy 386.9 nm
25846.1 1/cm
1 -> 2 Spin S 1.00
State Dipole 1.5927
Oscillator Strength 0.0000
State Dipole Components -1.3793 -0.7963 0.0000
Transition Dipole Components 0.0000 -0.0000 -0.0000
Spin Up : Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
12 --> 13 0.706931
Spin Down: Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
12 --> 13 0.706931
2 (Transition) Excitation Energy 342.5 nm
29194.9 1/cm
1 -> 3 Spin S -0.00
State Dipole 1.5995
Oscillator Strength 0.0000
State Dipole Components -1.3852 -0.7997 0.0000
Transition Dipole Components -0.0000 -0.0000 -0.0000
Spin Up : Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
12 --> 13 0.706981
Spin Down: Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
12 --> 13 -0.706981
3 (Transition) Excitation Energy 244.4 nm
40914.7 1/cm
1 -> 4 Spin S 1.00
State Dipole 2.7366
Oscillator Strength 0.0000
State Dipole Components -2.3699 -1.3683 0.0000
Transition Dipole Components 0.0000 -0.0000 0.0000
Spin Up : Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
11 --> 13 0.707087
Spin Down: Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
11 --> 13 0.707087
4 (Transition) Excitation Energy 172.4 nm
58011.4 1/cm
1 -> 5 Spin S 1.00
State Dipole 2.0369
Oscillator Strength 0.0000
State Dipole Components 1.7640 1.0184 0.0000
Transition Dipole Components 0.0000 -0.0000 -0.0000
Spin Up : Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
12 --> 14 -0.705852
Spin Down: Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
12 --> 14 -0.705852
5 (Transition) Excitation Energy 158.9 nm
62951.4 1/cm
1 -> 6 Spin S -0.00
State Dipole 2.2605
Oscillator Strength 0.0260
State Dipole Components 1.9576 1.1302 0.0000
Transition Dipole Components -0.4684 0.8112 -0.0000
Spin Up : Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
12 --> 14 0.706703
Spin Down: Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
12 --> 14 -0.706703
6 (Transition) Excitation Energy 136.9 nm
73045.8 1/cm
1 -> 7 Spin S -0.00
State Dipole 0.2180
Oscillator Strength 0.2098
State Dipole Components 0.1888 0.1090 0.0000
Transition Dipole Components 2.1402 1.2356 -0.0000
Spin Up : Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
12 --> 15 -0.463213
11 --> 13 0.533515
Spin Down: Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
12 --> 15 0.463213
11 --> 13 -0.533515
7 (Transition) Excitation Energy 136.9 nm
73052.9 1/cm
1 -> 8 Spin S 1.00
State Dipole 3.8410
Oscillator Strength 0.0000
State Dipole Components 3.3264 1.9205 0.0000
Transition Dipole Components 0.0000 0.0000 0.0000
Spin Up : Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
12 --> 15 0.705617
Spin Down: Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
12 --> 15 0.705617
8 (Transition) Excitation Energy 130.2 nm
76796.7 1/cm
1 -> 9 Spin S 1.00
State Dipole 1.0947
Oscillator Strength 0.0000
State Dipole Components 0.9480 0.5473 0.0000
Transition Dipole Components 0.0000 -0.0000 0.0000
Spin Up : Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
11 --> 14 0.707107
Spin Down: Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
11 --> 14 0.707107
9 (Transition) Excitation Energy 127.7 nm
78302.9 1/cm
1 -> 10 Spin S 0.00
State Dipole 0.9673
Oscillator Strength 0.4991
State Dipole Components 0.8377 0.4836 0.0000
Transition Dipole Components 3.1884 1.8408 -0.0000
Spin Up : Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
12 --> 15 0.533617
11 --> 13 0.460179
Spin Down: Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
12 --> 15 -0.533617
11 --> 13 -0.460179
10 (Transition) Excitation Energy 125.0 nm
79976.5 1/cm
1 -> 11 Spin S 0.00
State Dipole 1.0947
Oscillator Strength 0.0053
State Dipole Components 0.9480 0.5473 0.0000
Transition Dipole Components -0.0000 -0.0000 -0.3755
Spin Up : Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
11 --> 14 -0.707107
Spin Down: Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
11 --> 14 0.707107
11 (Transition) Excitation Energy 124.4 nm
80386.3 1/cm
1 -> 12 Spin S 1.00
State Dipole 8.3269
Oscillator Strength 0.0000
State Dipole Components -7.2113 -4.1634 0.0000
Transition Dipole Components -0.0000 0.0000 -0.0000
Spin Up : Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
10 --> 13 -0.706652
Spin Down: Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
10 --> 13 -0.706652
12 (Transition) Excitation Energy 123.3 nm
81080.3 1/cm
1 -> 13 Spin S -0.00
State Dipole 8.3212
Oscillator Strength 0.0000
State Dipole Components -7.2064 -4.1605 0.0000
Transition Dipole Components 0.0000 0.0000 -0.0000
Spin Up : Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
10 --> 13 -0.706739
Spin Down: Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
10 --> 13 0.706739
13 (Transition) Excitation Energy 109.1 nm
91682.2 1/cm
1 -> 14 Spin S 1.00
State Dipole 4.3021
Oscillator Strength 0.0000
State Dipole Components -3.7257 -2.1511 0.0000
Transition Dipole Components 0.0000 -0.0000 0.0000
Spin Up : Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
10 --> 14 0.705852
Spin Down: Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
10 --> 14 0.705852
14 (Transition) Excitation Energy 109.0 nm
91777.8 1/cm
1 -> 15 Spin S 1.00
State Dipole 2.9058
Oscillator Strength 0.0000
State Dipole Components 2.5165 1.4529 0.0000
Transition Dipole Components 0.0000 -0.0000 -0.0000
Spin Up : Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
11 --> 15 -0.706823
Spin Down: Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
11 --> 15 -0.706823
15 (Transition) Excitation Energy 107.2 nm
93307.3 1/cm
1 -> 16 Spin S 0.00
State Dipole 2.9070
Oscillator Strength 0.0000
State Dipole Components 2.5175 1.4535 0.0000
Transition Dipole Components -0.0000 -0.0000 -0.0000
Spin Up : Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
11 --> 15 0.706859
Spin Down: Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
11 --> 15 -0.706859
16 (Transition) Excitation Energy 100.7 nm
99313.6 1/cm
1 -> 17 Spin S -0.00
State Dipole 4.5257
Oscillator Strength 0.0382
State Dipole Components -3.9194 -2.2628 0.0000
Transition Dipole Components 0.4522 -0.7833 0.0000
Spin Up : Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
10 --> 14 0.706703
Spin Down: Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
10 --> 14 -0.706703
17 (Transition) Excitation Energy 98.4 nm
101618.9 1/cm
1 -> 18 Spin S 1.00
State Dipole 2.4667
Oscillator Strength 0.0000
State Dipole Components -2.1363 -1.2332 0.0000
Transition Dipole Components 0.0000 -0.0000 -0.0000
Spin Up : Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
10 --> 15 -0.705616
Spin Down: Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
10 --> 15 -0.705616
18 (Transition) Excitation Energy 91.3 nm
109587.5 1/cm
1 -> 19 Spin S -0.00
State Dipole 2.5475
Oscillator Strength 0.0580
State Dipole Components -2.2063 -1.2737 0.0000
Transition Dipole Components 0.9188 0.5304 -0.0000
Spin Up : Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
10 --> 15 0.704071
Spin Down: Occ. MO --> Unocc. MO Coefficients
-------------------------------------------------
10 --> 15 -0.704071
*****************************************************************************
Energy=-3546.014986 Gradient=242.195130 Symmetry=C2V
ENERGIES AND GRADIENT
Total Energy = -20866.3595425 (kcal/mol)
Total Energy = -33.251996641 (a.u.)
Binding Energy = -3546.0149860 (kcal/mol)
Isolated Atomic Energy = -17320.3445565 (kcal/mol)
Electronic Energy = -48664.5522193 (kcal/mol)
Core-Core Interaction = 27798.1926767 (kcal/mol)
CI Energy = 0.0000000 (kcal/mol)
Number of Configurations Used = 19
Heat of Formation = -2661.1739860 (kcal/mol)
Gradient of Reference Configuration = 242.1951297 (kcal/mol/Ang)
MOLECULAR POINT GROUP
C2V
EIGENVALUES OF THE REFERENCE CONFIGURATION(eV)
Symmetry: 1 A1 2 A1 1 B2 3 A1 2 B2
Eigenvalue: -43.705746 -35.130501 -31.783840 -21.226454 -18.785517
Symmetry: 1 B1 4 A1 1 A2 5 A1 3 B2
Eigenvalue: -18.629477 -17.874395 -15.750576 -14.493298 -14.418324
Symmetry: 2 B1 4 B2 3 B1 6 A1 5 B2
Eigenvalue: -12.323824 -9.930768 0.956050 2.858091 3.990014
Symmetry: 7 A1 8 A1 2 A2 4 B1 6 B2
Eigenvalue: 5.312449 6.402178 6.438481 6.603593 6.820073
Symmetry: 7 B2 9 A1
Eigenvalue: 9.692920 12.536916
ATOMIC ORBITAL ELECTRON POPULATIONS
AO: 1 S C 1 Px C 1 Py C 1 Pz C 2 S C
1.050875 1.005088 0.956545 0.991442 1.072257
AO: 2 Px C 2 Py C 2 Pz C 3 S C 3 Px C
0.945535 0.986539 0.644519 1.050875 0.964652
AO: 3 Py C 3 Pz C 4 S O 4 Px O 4 Py O
0.996981 0.991443 1.813025 1.452726 1.803126
AO: 4 Pz O 5 S H 6 S H 7 S H 8 S H
1.433853 0.973688 0.973285 0.973286 0.973688
AO: 9 S H 10 S H
0.973285 0.973286
NET CHARGES AND COORDINATES
Atom Z Charge Coordinates(Angstrom) Mass
x y z
1 6 -0.003951 -1.69028 -0.87287 0.00000 12.01100
2 6 0.351150 -1.63060 0.63083 0.00000 12.01100
3 6 -0.003951 -2.96268 1.33100 -0.00000 12.01100
4 8 -0.502731 -0.57714 1.23905 0.00000 15.99900
5 1 0.026312 -0.69649 -1.33908 -0.00000 1.00800
6 1 0.026715 -2.22874 -1.23387 0.88597 1.00800
7 1 0.026714 -2.22875 -1.23387 -0.88596 1.00800
8 1 0.026312 -2.86953 2.42474 0.00000 1.00800
9 1 0.026715 -3.54454 1.04517 -0.88597 1.00800
10 1 0.026714 -3.54455 1.04517 0.88596 1.00800
Dipole (Debyes) x y z Total
Point-Chg. -3.200 -1.848 0.000 3.696
sp Hybrid -0.715 -0.413 0.000 0.825
pd Hybrid 0.000 0.000 0.000 0.000
Sum -3.915 -2.260 0.000 4.521
HyperChem log stop -- Mon Apr 12 19:33:38 1999.