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Input
!
! cycl H4_2plus_s1
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=2 RUNTYP=ENERGY COORD=UNIQUE $END
$SYSTEM TIMLIM=10 MEMORY=60000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
cycl H4_2plus S1
CNH 4
H 1.0 0.00000 1.000 0.00000
$END
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
H 1.0 -1.8897259877 0.0000000000 0.0000000000
H 1.0 0.0000000000 -1.8897259877 0.0000000000
H 1.0 1.8897259877 0.0000000000 0.0000000000
H 1.0 0.0000000000 1.8897259877 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H H H H
1 H 0.0000000 1.4142136 * 2.0000000 * 1.4142136 *
2 H 1.4142136 * 0.0000000 1.4142136 * 2.0000000 *
3 H 2.0000000 * 1.4142136 * 0.0000000 1.4142136 *
4 H 1.4142136 * 2.0000000 * 1.4142136 * 0.0000000
-------------------
RHF SCF CALCULATION
-------------------
NUCLEAR ENERGY = 2.0259165348
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F
DENSITY CONV= 1.00E-05
MEMORY REQUIRED FOR RHF STEP= 7665 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 0 -0.890449295 -0.890449295 0.000000000 0.000000000
2 1 0 -0.890449295 0.000000000 0.000000000 0.000000000
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -0.8904492948 AFTER 2 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4
-1.2368 -0.6554 -0.6554 -0.3311
AG EU EU BG
1 H 1 S 0.383477 0.000000 0.753737 0.680564
2 H 2 S 0.383477 0.753737 0.000000 -0.680564
3 H 3 S 0.383477 0.000000 -0.753737 0.680564
4 H 4 S 0.383477 -0.753737 0.000000 -0.680564
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.11 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.11 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -3.3591364812
TWO ELECTRON ENERGY = 0.4427706517
NUCLEAR REPULSION ENERGY = 2.0259165348
------------------
TOTAL ENERGY = -0.8904492948
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.4427706517
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.2925536467
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 2.0259165348
------------------
TOTAL POTENTIAL ENERGY = -1.8238664603
TOTAL KINETIC ENERGY = 0.9334171655
VIRIAL RATIO (V/T) = 1.9539671303
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -2.4735951779
BARE H ENERGY= -3.3591364812
ELECTRONIC ENERGY = -2.9163658296
KINETIC ENERGY= 0.9334171655
N-N REPULSION= 2.0259165348
TOTAL ENERGY= -0.8904492948
SIGMA PART(1+2)= -2.9163658296
(K,V1,2)= 0.9334171655 -4.2925536467 0.4427706517
PI PART(1+2)= 0.0000000000
(K,V1,2)= 0.0000000000 0.0000000000 0.0000000000
SIGMA SKELETON, ERROR= -0.8904492948 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1
2.000000
1 0.500000
2 0.500000
3 0.500000
4 0.500000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.50000 0.50000
2 H 2 S 0.50000 0.50000
3 H 3 S 0.50000 0.50000
4 H 4 S 0.50000 0.50000
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4
1 0.2941098
2 0.0853127 0.2941098
3 0.0352647 0.0853127 0.2941098
4 0.0853127 0.0352647 0.0853127 0.2941098
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.500000 0.500000 0.500000 0.500000
2 H 0.500000 0.500000 0.500000 0.500000
3 H 0.500000 0.500000 0.500000 0.500000
4 H 0.500000 0.500000 0.500000 0.500000
-------------------------------
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
1 2 1.414 0.250 1 3 2.000 0.250 1 4 1.414 0.250
2 3 1.414 0.250 2 4 2.000 0.250 3 4 1.414 0.250
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.750 0.750 0.000
2 H 0.750 0.750 0.000
3 H 0.750 0.750 0.000
4 H 0.750 0.750 0.000