| Arbeiten mit GAMESS |
Input
!
! C-Atom, Quintett
!
$CONTRL SCFTYP=ROHF MULT=5 ICHARG=0 RUNTYP=ENERGY COORD=CART $END
$SYSTEM TIMLIM=10 MEMORY=60000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
C-Atom, Quintett
C1
C 6.0 0.00 0.00 0.00
$END
Output
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS
C
1 S 1 742.737049 0.929185 ( 0.009164)
1 S 2 136.180025 1.402437 ( 0.049361)
1 S 3 38.098264 1.841991 ( 0.168538)
1 S 4 13.087782 1.817278 ( 0.370563)
1 S 5 5.082369 1.004768 ( 0.416492)
1 S 6 2.093200 0.161650 ( 0.130334)
2 L 7 30.497240 -0.122578 ( -0.013253) 0.384077 ( 0.003760)
2 L 8 6.036200 -0.128975 ( -0.046992) 0.508157 ( 0.037679)
2 L 9 1.876046 -0.038599 ( -0.033785) 0.544234 ( 0.173897)
2 L 10 0.721783 0.139661 ( 0.250242) 0.396426 ( 0.418036)
2 L 11 0.313471 0.177689 ( 0.595117) 0.142381 ( 0.425860)
2 L 12 0.143687 0.040037 ( 0.240706) 0.012825 ( 0.101708)
TOTAL NUMBER OF SHELLS = 2
TOTAL NUMBER OF BASIS FUNCTIONS = 5
NUMBER OF ELECTRONS = 6
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 5
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
NUMBER OF OCCUPIED ORBITALS (BETA ) = 1
TOTAL NUMBER OF ATOMS = 1
--------------------
ROHF SCF CALCULATION
--------------------
NUCLEAR ENERGY = 0.0000000000
MAXIT = 30 NPUNCH= 2 MULT= 5
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=F
DENSITY CONV= 1.00E-05
ROHF CANONICALIZATION PARAMETERS
C-C O-O V-V
ALPHA -0.5000 0.5000 1.5000
BETA 1.5000 0.5000 -0.5000
MEMORY REQUIRED FOR UHF/ROHF STEP= 8284 WORDS.
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -37.481333893 -37.481333893 0.021257675 0.000000000
2 1 -37.485934412 -0.004600518 0.000486959 0.000000000
3 2 -37.485936849 -0.000002438 0.000010876 0.000000000
4 3 -37.485936851 -0.000000001 0.000000243 0.000000000
5 4 -37.485936851 0.000000000 0.000000005 0.000000000
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS -37.4859368507 AFTER 5 ITERATIONS
--------------------
SPIN SZ = 2.000
S-SQUARED = 6.000
--------------------
------------
EIGENVECTORS
------------
1 2 3 4 5
-10.9151 -0.3555 0.0549 0.0549 0.0549
A A A A A
1 C 1 S 0.996982 -0.262503 0.000000 0.000000 0.000000
2 C 1 S 0.012125 1.030889 0.000000 0.000000 0.000000
3 C 1 X 0.000000 0.000000 0.000000 1.000000 0.000000
4 C 1 Y 0.000000 0.000000 0.000000 0.000000 1.000000
5 C 1 Z 0.000000 0.000000 1.000000 0.000000 0.000000
s. auch CO2,
Formaldehyd
...... END OF ROHF CALCULATION ......
-------------------------------
properties for the ROHF density
-------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -50.8764350979
TWO ELECTRON ENERGY = 13.3904982472
NUCLEAR REPULSION ENERGY = 0.0000000000
------------------
TOTAL ENERGY = -37.4859368507
ELECTRON-ELECTRON POTENTIAL ENERGY = 13.3904982472
NUCLEUS-ELECTRON POTENTIAL ENERGY = -89.1312750016
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000
------------------
TOTAL POTENTIAL ENERGY = -75.7407767544
TOTAL KINETIC ENERGY = 38.2548399038
VIRIAL RATIO (V/T) = 1.9799005027
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 1.000000 1.000000 1.000000 1.000000
1 2.000000 1.000000 1.000000 1.000000 1.000000
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 C 4.000000 4.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.99691 1.98199
2 C 1 S 1.00309 1.01801
3 C 1 X 1.00000 1.00000
4 C 1 Y 1.00000 1.00000
5 C 1 Z 1.00000 1.00000
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1
1 6.0000000
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 6.000000 0.000000 6.000000 0.000000
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 4.000 0.000 4.000
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
1 C 6.0 3.2742902
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......