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Input
!
! O-Atom, Triplett
!
$CONTRL SCFTYP=ROHF MULT=3 ICHARG=0 RUNTYP=ENERGY COORD=CART $END
$SYSTEM TIMLIM=10 MEMORY=60000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
O-Atom, Triplett
C1
O 8.0 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
O
1 S 1 1355.584234
1.459053 ( 0.009164)
1 S 2
248.544886 2.202176 ( 0.049361)
1 S 3
69.533902 2.892385 ( 0.168538)
1 S 4
23.886772 2.853580 ( 0.370563)
1 S 5
9.275933 1.577736 ( 0.416492)
1 S 6
3.820341 0.253831 ( 0.130334)
2 L 7
52.187762 -0.183398 ( -0.013253) 0.751716 ( 0.003760)
2 L 8
10.329320 -0.192968 ( -0.046992) 0.994565 ( 0.037679)
2 L 9
3.210345 -0.057750 ( -0.033785) 1.065175 ( 0.173897)
2 L 10
1.235135 0.208956 ( 0.250242) 0.775885 ( 0.418036)
2 L 11
0.536420 0.265853 ( 0.595117) 0.278668 ( 0.425860)
2 L 12
0.245881 0.059902 ( 0.240706) 0.025102 ( 0.101708)
TOTAL NUMBER OF SHELLS = 2
TOTAL NUMBER OF BASIS FUNCTIONS = 5
NUMBER OF ELECTRONS = 8
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 3
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
NUMBER OF OCCUPIED ORBITALS (BETA ) = 3
TOTAL NUMBER OF ATOMS = 1
--------------------
ROHF SCF CALCULATION
--------------------
NUCLEAR ENERGY = 0.0000000000
MAXIT = 30 NPUNCH= 2 MULT= 3
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 -74.516816314 -74.516816314 0.000000000 0.000000000
2 1 -74.516816314 0.000000000 0.000000000 0.000000000
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS -74.5168163138 AFTER 2 ITERATIONS
--------------------
SPIN SZ = 1.000
S-SQUARED = 2.000
--------------------
------------
EIGENVECTORS
------------
1 2
3 4
5
-20.5026
-0.7900 -0.3235 -0.0967
-0.0967
A A
A A
A
1 O 1 S 0.998105 -0.245419 0.000000
0.000000 0.000000
2 O 1 S 0.008066 1.027803
0.000000 0.000000 0.000000
3 O 1 X 0.000000 0.000000
1.000000 0.000000 0.000000
4 O 1 Y 0.000000 0.000000
0.000000 1.000000 0.000000
5 O 1 Z 0.000000 0.000000
0.000000 0.000000 1.000000
Vergleiche O2, H2O,
CO2, SiO2, Formaldehyd
...... END OF ROHF CALCULATION ......
-------------------------------
properties for the ROHF density
-------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -103.6941651847
TWO ELECTRON ENERGY = 29.1773488709
NUCLEAR REPULSION ENERGY = 0.0000000000
------------------
TOTAL ENERGY = -74.5168163138
ELECTRON-ELECTRON POTENTIAL ENERGY = 29.1773488709
NUCLEUS-ELECTRON POTENTIAL ENERGY = -178.4400250239
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000
------------------
TOTAL POTENTIAL ENERGY = -149.2626761530
TOTAL KINETIC ENERGY = 74.7458598392
VIRIAL RATIO (V/T) = 1.9969357028
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1
2 3
4 5
2.000000 2.000000
2.000000 1.000000 1.000000
1 2.000000 2.000000 2.000000
1.000000 1.000000
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 O 2.000000 2.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 O 1 S 2.00000 2.00000
2 O 1 S 2.00000 2.00000
3 O 1 X 2.00000 2.00000
4 O 1 Y 1.00000 1.00000
5 O 1 Z 1.00000 1.00000
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1
1 8.0000000
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 O 8.000000 0.000000 8.000000 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 O 2.000 0.000 2.000
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
1 O 8.0 0.0000000