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Input
!
! H3 plus
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=1 RUNTYP=ENERGY COORD=UNIQUE $END
$SYSTEM TIMLIM=10 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
H3 plus
CNH 2
H 1.0 0.000 0.000 0.000
H 1.0 0.000 1.000 0.000
$END
Output
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
H 1.0 0.0000000000 0.0000000000 0.0000000000
H 1.0 0.0000000000 -1.8897259877 0.0000000000
H 1.0 0.0000000000 1.8897259877 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H H H
1 H 0.0000000 1.0000000 * 1.0000000 *
2 H 1.0000000 * 0.0000000 2.0000000 *
3 H 1.0000000 * 2.0000000 * 0.0000000
-------------------
RHF SCF CALCULATION
-------------------
NUCLEAR ENERGY = 1.3229431231
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= 7602 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 0 -1.189979188 -1.189979188 0.121209257 0.000000000
2 1 0 -1.195764362 -0.005785174 0.017147463 0.000000000
3 2 0 -1.195870588 -0.000106226 0.002347024 0.000000000
4 3 0 -1.195872556 -0.000001968 0.000319930 0.000000000
5 4 0 -1.195872592 -0.000000037 0.000043587 0.000000000
6 5 0 -1.195872593 -0.000000001 0.000005938 0.000000000
7 6 0 -1.195872593 0.000000000 0.000000809 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 -1.1958725929 AFTER 7 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3
-0.9742 -0.3372 0.2628
AG BU AG
1 H 1 S 0.583362 0.000000 1.203119
2 H 2 S 0.342482 0.753737 -0.825168
3 H 3 S 0.342482 -0.753737 -0.825168
...... END OF RHF CALCULATION ......
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -3.0892028447
TWO ELECTRON ENERGY = 0.5703871288
NUCLEAR REPULSION ENERGY = 1.3229431231
------------------
TOTAL ENERGY = -1.1958725929
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.5703871288
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.1459689230
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.3229431231
------------------
TOTAL POTENTIAL ENERGY = -2.2526386712
TOTAL KINETIC ENERGY = 1.0567660783
VIRIAL RATIO (V/T) = 2.1316341596
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -1.9484286989
BARE H ENERGY= -3.0892028447
ELECTRONIC ENERGY = -2.5188157718
KINETIC ENERGY= 1.0567660783
N-N REPULSION= 1.3229431231
TOTAL ENERGY= -1.1958726487
SIGMA PART(1+2)= -2.5188157718
(K,V1,2)= 1.0567660783 -4.1459689230 0.5703870729
PI PART(1+2)= 0.0000000000
(K,V1,2)= 0.0000000000 0.0000000000 0.0000000000
SIGMA SKELETON, ERROR= -1.1958726487 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 1.077596
2 0.461202
3 0.461202
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 1.07760 1.03656
2 H 2 S 0.46120 0.48172
3 H 3 S 0.46120 0.48172
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 0.6806230
2 0.1984864 0.2345878
3 0.1984864 0.0281278 0.2345878
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 1.077596 -0.077596 1.036561 -0.036561
2 H 0.461202 0.538798 0.481720 0.518280
3 H 0.461202 0.538798 0.481720 0.518280
-------------------------------
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 1.000 0.497 1 3 1.000 0.497 2 3 2.000 0.213
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.994 0.994 0.000
2 H 0.710 0.710 0.000
3 H 0.710 0.710 0.000