2Σg (разр)

2σu (разр)

1,49 А⁰

HyperChem log start -- Mon Nov 12 15:52:49 2018.

Geometry optimization, SemiEmpirical, molecule = (Сероуглерод).

MNDO

PolakRibiere optimizer

Convergence limit = 0.0100000 Iteration limit = 50

Accelerate convergence = YES

Optimization algorithm = Polak-Ribiere

Criterion of RMS gradient = 0.0010 kcal/(A mol) Maximum cycles = 45

RHF Calculation:

Singlet state calculation

Number of electrons = 16

Number of Double Occupied Levels = 8

Charge on the System = 0

Total Orbitals = 12

Starting MNDO calculation with 12 orbitals

E=-266.8013 kcal/mol Grad=0.000 Conv=YES(4 cycles 10 points) [Iter=1 Diff=0.00000]

Eigenvalues (eV) and Eigenvectors

Mol.	Orbital	1	2	3	4	5	6
Symme	try:	1 SIG	1 SIU	2 SIG	2 SIU	1 PIU	1 PIU
Eigen	value	-33.29437	-24.27521	-16.11268	-14.00583	-13.82717	-13.82717
S	S 1	0.35155	-0.54535	0.58537	0.41137	-0.00000	0.00000
Px	S 1	0.00000	-0.00000	-0.00000	0.00000	0.51609	-0.05274
Py	S 1	0.27868	-0.19284	-0.34099	-0.47285	0.00000	-0.00000
Pz	S 1	0.00000	-0.00000	0.00000	-0.00000	0.05274	0.51609
S	C 2	0.77298	-0.00000	-0.28658	-0.00000	0.00000	0.00000
Px	C 2	-0.00000	0.00000	0.00000	0.00000	0.67600	-0.06908
Py	C 2	0.00000	0.57517	-0.00000	0.46302	-0.00000	0.00000
Pz	C 2	-0.00000	0.00000	0.00000	-0.00000	0.06908	0.67600
S	S 3	0.35155	0.54535	0.58537	-0.41137	0.00000	-0.00000
Px	S 3	0.00000	0.00000	-0.00000	0.00000	0.51609	-0.05274
Py	S 3	-0.27868	-0.19284	0.34099	-0.47285	0.00000	-0.00000
Pz	S 3	-0.00000	-0.00000	-0.00000	-0.00000	0.05274	0.51609
Mol.	Orbital	7	8	9	10	11	12
Symme	try:	1 PIG	1 PIG	2 PIU	2 PIU	3 SIG	3 SIU
Eigen	value	-9.66349	-9.66349	-0.91973	-0.91973	2.53696	2.95083
S	S 1	-0.00000	0.00000	-0.00000	-0.00000	-0.18372	-0.18268
Px	S 1	0.69961	-0.10271	-0.45645	0.15009	-0.00000	-0.00000
Py	S 1	-0.00000	0.00000	0.00000	-0.00000	-0.55323	-0.48911
Pz	S 1	-0.10271	-0.69961	0.15009	0.45645	0.00000	-0.00000
S	C 2	0.00000	-0.00000	0.00000	-0.00000	0.56602	-0.00000
Px	C 2	0.00000	-0.00000	0.69695	-0.22917	-0.00000	0.00000
Py	C 2	-0.00000	0.00000	-0.00000	-0.00000	-0.00000	-0.67439
Pz	C 2	-0.00000	-0.00000	-0.22917	-0.69695	-0.00000	0.00000
S	S 3	-0.00000	0.00000	-0.00000	0.00000	-0.18372	0.18268
Px	S 3	-0.69961	0.10271	-0.45645	0.15009	0.00000	-0.00000
Py	S 3	-0.00000	0.00000	0.00000	-0.00000	0.55323	-0.48911
Pz	S 3	0.10271	0.69961	0.15009	0.45645	0.00000	-0.00000

ENERGIES AND GRADIENT

Total Energy = -13469.8003200 (kcal/mol)

Total Energy = -21.465490503 (a.u.)

Binding Energy = -266.8012950 (kcal/mol)

Isolated Atomic Energy = -13202.9990250 (kcal/mol)

Electronic Energy = -26090.1918233 (kcal/mol)

Core-Core Interaction = 12620.3915033 (kcal/mol)

Heat of Formation = 36.8887050 (kcal/mol)

Gradient = 0.0000986 (kcal/mol/Ang)

MOLECULAR POINT GROUP

D*H

EIGENVALUES(eV)

Symmetry: 1 SIG 1 SIU 2 SIG 2 SIU 1 PIU

Eigenvalue: -33.294373 -24.275214 -16.112682 -14.005832 -13.827171

Symmetry: 1 PIU 1 PIG 1 PIG 2 PIU 2 PIU

Eigenvalue: -13.827171 -9.663487 -9.663487 -0.919727 -0.919727

Symmetry: 3 SIG 3 SIU

Eigenvalue: 2.536959 2.950834

ATOMIC ORBITAL ELECTRON POPULATIONS

AO: 1 S S 1 Px S 1 Py S 1 Pz S 2 S C

1.865754 1.538255 0.909424 1.538255 1.359242

AO: 2 Px C 2 Py C 2 Pz C 3 S S 3 Px S

0.923489 1.090402 0.923489 1.865754 1.538255

AO: 3 Py S 3 Pz S

0.909424 1.538255

NET CHARGES AND COORDINATES

Atom Z Charge Coordinates(Angstrom) Mass

x y z

1 16 0.148311 -0.79840 -1.42426 -0.00000 32.06400

2 6 -0.296623 -0.79840 0.06820 0.00000 12.01100

3 16 0.148311 -0.79840 1.56067 -0.00000 32.06400

ATOMIC GRADIENTS

Atom Z Gradients(kcal/mol/Angstrom)

x y z

1 16 -0.00000 0.00021 -0.00000

2 6 0.00000 0.00000 0.00000

3 16 -0.00000 -0.00021 0.00000

Dipole (Debyes) x y z Total

Point-Chg. 0.000 0.000 -0.000 0.000

sp Hybrid -0.000 -0.000 -0.000 0.000

pd Hybrid 0.000 0.000 0.000 0.000

Sum 0.000 0.000 -0.000 0.000

HyperChem log stop -- Mon Nov 12 15:53:25 2018.