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Input
!
! H4 3plus
!
$CONTRL SCFTYP=ROHF MULT=2 ICHARG=3 RUNTYP=ENERGY COORD=UNIQUE $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
H2 3plus
CNH 2
H 1.0 0.000 0.500 0.000
H 1.0 0.000 1.500 0.000
$END
Output
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
H 1.0 0.0000000000 -0.9448629939 0.0000000000
H 1.0 0.0000000000 0.9448629939 0.0000000000
H 1.0 0.0000000000 -2.8345889816 0.0000000000
H 1.0 0.0000000000 2.8345889816 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H H H H
1 H 0.0000000 1.0000000 * 1.0000000 * 2.0000000 *
2 H 1.0000000 * 0.0000000 2.0000000 * 1.0000000 *
3 H 1.0000000 * 2.0000000 * 0.0000000 3.0000000 *
4 H 2.0000000 * 1.0000000 * 3.0000000 * 0.0000000
--------------------
ROHF SCF CALCULATION
--------------------
NUCLEAR ENERGY = 2.2931014134
MAXIT = 30 NPUNCH= 2 MULT= 2
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= 8197 WORDS.
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 0.455034039 0.455034039 0.073840532 0.000000000
2 1 0.418715225 -0.036318814 0.024085510 0.000000000
3 2 0.414609018 -0.004106207 0.007944084 0.000000000
4 3 0.414144736 -0.000464282 0.002651060 0.000000000
5 0 0.414092243 -0.000052494 0.001338252 0.000000000
6 1 0.414085551 -0.000006692 0.000000468 0.000000000
7 2 0.414085551 0.000000000 0.000000157 0.000000000
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS 0.4140855511 AFTER 7 ITERATIONS
--------------------
SPIN SZ = 0.500
S-SQUARED = 0.750
--------------------
------------
EIGENVECTORS
------------
1 2
3 4
-1.8790
-1.2418 -0.8730 -0.4644
AG BU
AG BU
1 H 1 S 0.539908 0.506585 -0.391300
1.067508
2 H 2 S 0.539908 -0.506585 -0.391300
-1.067508
3 H 3 S 0.084668 0.450739
0.802605 -0.717687
4 H 4 S 0.084668 -0.450739 0.802605
0.717687
MO1
MO2
MO3
MO4
...... END OF ROHF CALCULATION ......
-------------------------------
properties for the ROHF density
-------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -1.8790158623
TWO ELECTRON ENERGY = 0.0000000000
NUCLEAR REPULSION ENERGY = 2.2931014134
------------------
TOTAL ENERGY = 0.4140855511
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.0000000000
NUCLEUS-ELECTRON POTENTIAL ENERGY = -2.4214415619
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 2.2931014134
------------------
TOTAL POTENTIAL ENERGY = -0.1283401485
TOTAL KINETIC ENERGY = 0.5424256996
VIRIAL RATIO (V/T) = 0.2366041075
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -1.8790158623
BARE H ENERGY= -1.8790158623
ELECTRONIC ENERGY = -1.8790158623
KINETIC ENERGY= 0.5424256996
N-N REPULSION= 2.2931014134
TOTAL ENERGY= 0.4140855511
SIGMA PART(1+2)= -1.8790158623
(K,V1,2)= 0.5424256996 -2.4214415619 0.0000000000
PI PART(1+2)= 0.0000000000
(K,V1,2)= 0.0000000000 0.0000000000 0.0000000000
SIGMA SKELETON, ERROR= 0.4140855511 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
1.000000
1 0.464488
2 0.464488
3 0.035512
4 0.035512
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 H 0.464488 0.444170
2 H 0.464488 0.444170
3 H 0.035512 0.055830
4 H 0.035512 0.055830
----- POPULATIONS IN EACH AO -----
MULLIKEN
LOWDIN
1 H 1 S 0.46449 0.44417
2 H 2 S 0.46449 0.44417
3 H 3 S 0.03551 0.05583
4 H 4 S 0.03551 0.05583
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1
2 3
4
1 0.2915008
2 0.1447987 0.2915008
3 0.0227071 0.0054811 0.0071686
4 0.0054811 0.0227071 0.0001555
0.0071686
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE
LOW.POP. CHARGE
1 H 0.464488 0.535512
0.444170 0.555830
2 H 0.464488 0.535512
0.444170 0.555830
3 H 0.035512 0.964488
0.055830 0.944170
4 H 0.035512 0.964488
0.055830 0.944170
-------------------------------
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 0.431
Es ist durchaus bemerkenswert, dass die Bindungsordnung
zwischen H1-H3 und H2-H4 praktisch gleich Null ist.
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.713 0.497 0.216
2 H 0.713 0.497 0.216
3 H 0.070 0.069 0.001
4 H 0.070 0.069 0.001
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
1 H 1.0 0.1958699
2 H 1.0 0.1958699
3 H 1.0 0.0113049
4 H 1.0 0.0113049
H42+, Singulett
Input
!
! H4 2plus, Singulett
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=2 RUNTYP=ENERGY COORD=UNIQUE $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
H2 2plus, Singulett
DNH 2
H 1.0 0.000 0.500 0.000
H 1.0 0.000 1.500 0.000
$END
Output
-------------------
RHF SCF CALCULATION
-------------------
NUCLEAR ENERGY = 2.2931014134
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 -0.886209342 -0.886209342 0.078601298 0.000000000
2 1 0 -0.902363807 -0.016154465 0.013030548 0.000000000
3 2 0 -0.902806697 -0.000442890 0.002367174 0.000000000
4 3 0 -0.902821331 -0.000014634 0.000436865 0.000000000
5 4 0 -0.902821830 -0.000000499 0.000080857 0.000000000
6 5 0 -0.902821847 -0.000000017 0.000014973 0.000000000
7 6 0 -0.902821847 -0.000000001 0.000002773 0.000000000
8 7 0 -0.902821847 0.000000000 0.000000514 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 -0.9028218474 AFTER 8 ITERATIONS
------------
EIGENVECTORS
------------
1 2
3 4
-1.3305
-0.8234 -0.4598 0.0595
AG B2U
AG B2U
1 H 1 S 0.478444 0.363881 -0.464444
1.124185
2 H 2 S 0.478444 -0.363881 -0.464444
-1.124185
3 H 3 S 0.198502 0.539997
0.782267 -0.653179
4 H 4 S 0.198502 -0.539997 0.782267
0.653179
...... END OF RHF CALCULATION ......
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -3.7307542637
TWO ELECTRON ENERGY = 0.5348310029
NUCLEAR REPULSION ENERGY = 2.2931014134
------------------
TOTAL ENERGY = -0.9028218474
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.5348310029
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.7330300452
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 2.2931014134
------------------
TOTAL POTENTIAL ENERGY = -1.9050976290
TOTAL KINETIC ENERGY = 1.0022757815
VIRIAL RATIO (V/T) = 1.9007718874
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -2.6610924762
BARE H ENERGY= -3.7307542637
ELECTRONIC ENERGY = -3.1959233700
KINETIC ENERGY= 1.0022757815
N-N REPULSION= 2.2931014134
TOTAL ENERGY= -0.9028219566
SIGMA PART(1+2)= -3.1959233700
(K,V1,2)= 1.0022757815 -4.7330300452 0.5348308938
PI PART(1+2)= 0.0000000000
(K,V1,2)= 0.0000000000 0.0000000000 0.0000000000
SIGMA SKELETON, ERROR= -0.9028219566 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 0.802357
2 0.802357
3 0.197643
4 0.197643
----- POPULATIONS IN EACH AO -----
MULLIKEN
LOWDIN
1 H 1 S 0.80236 0.78338
2 H 2 S 0.80236 0.78338
3 H 3 S 0.19764 0.21662
4 H 4 S 0.19764 0.21662
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1
2 3
4
1 0.4578166
2 0.2274135 0.4578166
3 0.0943521 0.0227750 0.0788064
4 0.0227750 0.0943521 0.0017094
0.0788064
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE
LOW.POP. CHARGE
1 H 0.802357 0.197643
0.783380 0.216620
2 H 0.802357 0.197643
0.783380 0.216620
3 H 0.197643 0.802357
0.216620 0.783380
4 H 0.197643 0.802357
0.216620 0.783380
-------------------------------
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 0.644 1 3
1.000 0.159 1 4 2.000 0.159
2 3 2.000 0.159 2 4
1.000 0.159
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.961 0.961 0.000
2 H 0.961 0.961 0.000
3 H 0.356 0.356 0.000
4 H 0.356 0.356 0.000
H42+, Triplett
Input
!
! H4 2plus, Triplett
!
$CONTRL SCFTYP=ROHF MULT=3 ICHARG=2 RUNTYP=ENERGY COORD=UNIQUE $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
H2 2plus, Triplett
DNH 2
H 1.0 0.000 0.500 0.000
H 1.0 0.000 1.500 0.000
$END
Output
--------------------
ROHF SCF CALCULATION
--------------------
NUCLEAR ENERGY = 2.2931014134
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= 8197 WORDS.
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -0.809015442 -0.809015442 0.132639500 0.000000000
2 1 -0.836491255 -0.027475813 0.048088293 0.000000000
3 2 -0.839331466 -0.002840211 0.015991796 0.000000000
4 3 -0.839631392 -0.000299926 0.005218318 0.000000000
5 4 -0.839663534 -0.000032141 0.001696762 0.000000000
6 5 -0.839667019 -0.000003485 0.000552144 0.000000000
7 0 -0.839667401 -0.000000382 0.000267298 0.000000000
8 1 -0.839667449 -0.000000048 0.000000255 0.000000000
9 2 -0.839667449 0.000000000 0.000000082 0.000000000
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS -0.8396674487 AFTER 9 ITERATIONS
--------------------
SPIN SZ = 1.000
S-SQUARED = 2.000
--------------------
------------
EIGENVECTORS
------------
1 2 3 4
-1.5568 -1.2661 -0.5717 -0.1112
AG B2U AG B2U
1 H 1 S 0.481752 0.506741 -0.461011 1.067434
2 H 2 S 0.481752 -0.506741 -0.461011 -1.067434
3 H 3 S 0.192904 0.450634 0.783666 -0.717752
4 H 4 S 0.192904 -0.450634 0.783666 0.717752
...... END OF ROHF CALCULATION ......
CPU TIME: STEP = 0.05 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.05 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
-------------------------------
properties for the ROHF density
-------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -3.4426932993
TWO ELECTRON ENERGY = 0.3099244372
NUCLEAR REPULSION ENERGY = 2.2931014134
------------------
TOTAL ENERGY = -0.8396674487
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.3099244372
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.7096682562
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 2.2931014134
------------------
TOTAL POTENTIAL ENERGY = -2.1066424056
TOTAL KINETIC ENERGY = 1.2669749569
VIRIAL RATIO (V/T) = 1.6627340533
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -2.8228444387
BARE H ENERGY= -3.4426932993
ELECTRONIC ENERGY = -3.1327688690
KINETIC ENERGY= 1.2669749569
N-N REPULSION= 2.2931014134
TOTAL ENERGY= -0.8396674556
SIGMA PART(1+2)= -3.1327688690
(K,V1,2)= 1.2669749569 -4.7096682562 0.3099244303
PI PART(1+2)= 0.0000000000
(K,V1,2)= 0.0000000000 0.0000000000 0.0000000000
SIGMA SKELETON, ERROR= -0.8396674556 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
1.000000 1.000000
1 0.404676 0.215283
2 0.404676 0.215283
3 0.095324 0.284717
4 0.095324 0.284717
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 H 0.619958 0.591705
2 H 0.619958 0.591705
3 H 0.380042 0.408295
4 H 0.380042 0.408295
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.61996 0.59171
2 H 2 S 0.61996 0.59171
3 H 3 S 0.38004 0.40829
4 H 4 S 0.38004 0.40829
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4
1 0.4888715
2 -0.0122698 0.4888715
3 0.1595942 -0.0162376 0.2402828
4 -0.0162376 0.1595942 -0.0035977 0.2402828
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE
LOW.POP. CHARGE
1 H 0.619958 0.380042
0.591705 0.408295
2 H 0.619958 0.380042
0.591705 0.408295
3 H 0.380042 0.619958
0.408295 0.591705
4 H 0.380042 0.619958
0.408295 0.591705
-------------------------------
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 0.072 1 3 1.000 0.395 2 4 1.000 0.395
3 4 3.000 0.072
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.856 0.471 0.384
2 H 0.856 0.471 0.384
3 H 0.616 0.471 0.144
4 H 0.616 0.471 0.144
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
1 H 1.0 0.2957745
2 H 1.0 0.2957745
3 H 1.0 0.1650926
4 H 1.0 0.1650926
Output, Vergleich Triplett, Singulett und Dublett
Zum Vergleich sind die Ergebnisse für den
Triplettzustand schwarz, für das 1-Elektronsystem
H43+ immer in dunkelblau, für den
Singulettzustand in violett wiedergegeben
FINAL ENERGY IS -0.8396674487 AFTER 9 ITERATIONS
FINAL ENERGY IS -0.9028218474 AFTER 8 ITERATIONS
FINAL ENERGY IS 0.4140855511 AFTER 7 ITERATIONS
Beim 1-Elektronensystem überwiegt die
Kern-Kern-Abstoßung
--------------------
SPIN SZ = 1.000
S-SQUARED = 2.000
--------------------
SPIN SZ = 0.500
S-SQUARED = 0.750
--------------------
------------
EIGENVECTORS
------------
1
2 3
4
-1.5568 -1.2661
-0.5717 -0.1112
AG
B2U AG
B2U
1 H 1 S 0.481752 0.506741 -0.461011 1.067434
2 H 2 S 0.481752 -0.506741 -0.461011 -1.067434
3 H 3 S 0.192904 0.450634 0.783666 -0.717752
4 H 4 S 0.192904 -0.450634 0.783666 0.717752
1 2 3 4
-1.3305 -0.8234 -0.4598 0.0595
AG B2U AG B2U
1 H 1 S 0.478444 0.363881 -0.464444 1.124185
2 H 2 S 0.478444 -0.363881 -0.464444 -1.124185
3 H 3 S 0.198502 0.539997 0.782267 -0.653179
4 H 4 S 0.198502 -0.539997 0.782267 0.653179
1 2
3 4
-1.8790 -1.2418
-0.8730 -0.4644
AG B2U AG B2U
1 H 1 S 0.539908 0.506585 -0.391300 1.067508
2 H 2 S 0.539908 -0.506585 -0.391300 -1.067508
3 H 3 S 0.084668 0.450739 0.802605 -0.717687
4 H 4 S 0.084668 -0.450739 0.802605 0.717687
Man sieht, dass sich die Eigenvektoren unterscheiden.
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -3.4426932993
TWO ELECTRON ENERGY = 0.3099244372
NUCLEAR REPULSION ENERGY = 2.2931014134
------------------
TOTAL ENERGY = -0.8396674487
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.3099244372
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.7096682562
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 2.2931014134
------------------
TOTAL POTENTIAL ENERGY = -2.1066424056
TOTAL KINETIC ENERGY = 1.2669749569
VIRIAL RATIO (V/T) = 1.6627340533
singl
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -3.7307542637
TWO ELECTRON ENERGY = 0.5348310029
NUCLEAR REPULSION ENERGY = 2.2931014134
------------------
TOTAL ENERGY = -0.9028218474
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.5348310029
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.7330300452
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 2.2931014134
------------------
TOTAL POTENTIAL ENERGY = -1.9050976290
TOTAL KINETIC ENERGY = 1.0022757815
VIRIAL RATIO (V/T) = 1.9007718874
H4_3plus
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -1.8790158623
TWO ELECTRON ENERGY = 0.0000000000
NUCLEAR REPULSION ENERGY = 2.2931014134
------------------
TOTAL ENERGY = 0.4140855511
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.0000000000
NUCLEUS-ELECTRON POTENTIAL ENERGY = -2.4214415619
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 2.2931014134
------------------
TOTAL POTENTIAL ENERGY = -0.1283401485
TOTAL KINETIC ENERGY = 0.5424256996
VIRIAL RATIO (V/T) = 0.2366041075
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
Triplett
1 2
1.000000 1.000000
1 0.404676 0.215283
2 0.404676 0.215283
3 0.095324 0.284717
4 0.095324 0.284717
Singulett
1
2.000000
1 0.802357
2 0.802357
3 0.197643
4 0.197643
Dublett
1
1.000000
1 0.464488
2 0.464488
3 0.035512
4 0.035512
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 H 0.619958 0.591705
2 H 0.619958 0.591705
3 H 0.380042 0.408295
4 H 0.380042 0.408295
singl
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.80236 0.78338
2 H 2 S 0.80236 0.78338
3 H 3 S 0.19764 0.21662
4 H 4 S 0.19764 0.21662
H4_3plus
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 H 0.464488 0.444170
2 H 0.464488 0.444170
3 H 0.035512 0.055830
4 H 0.035512 0.055830
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.61996 0.59171
2 H 2 S 0.61996 0.59171
3 H 3 S 0.38004 0.40829
4 H 4 S 0.38004 0.40829
singl
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4
1 0.4578166
2 0.2274135 0.4578166
3 0.0943521 0.0227750 0.0788064
4 0.0227750 0.0943521 0.0017094 0.0788064
H4_3plus
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.46449 0.44417
2 H 2 S 0.46449 0.44417
3 H 3 S 0.03551 0.05583
4 H 4 S 0.03551 0.05583
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4
1 0.4888715
2 -0.0122698 0.4888715
3 0.1595942 -0.0162376 0.2402828
4 -0.0162376 0.1595942 -0.0035977 0.2402828
singl
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.000 0.644 1 3 1.000 0.159 1 4 2.000 0.159
2 3 2.000 0.159 2 4 1.000 0.159
H4_3plus
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4
1 0.2915008
2 0.1447987 0.2915008
3 0.0227071 0.0054811 0.0071686
4 0.0054811 0.0227071 0.0001555 0.0071686
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.619958 0.380042 0.591705 0.408295
2 H 0.619958 0.380042 0.591705 0.408295
3 H 0.380042 0.619958 0.408295 0.591705
4 H 0.380042 0.619958 0.408295 0.591705
H4_3plus
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.464488 0.535512 0.444170 0.555830
2 H 0.464488 0.535512 0.444170 0.555830
3 H 0.035512 0.964488 0.055830 0.944170
4 H 0.035512 0.964488 0.055830 0.944170
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
Triplett
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.000 0.072 1 3 1.000 0.395 2 4 1.000 0.395
3 4 3.000 0.072
H4_3plus
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.000 0.431
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.856 0.471 0.384
2 H 0.856 0.471 0.384
3 H 0.616 0.471 0.144
4 H 0.616 0.471 0.144
singl
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.000 0.644 1 3 1.000 0.159 1 4 2.000 0.159
2 3 2.000 0.159 2 4 1.000 0.159
H4_3plus
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.713 0.497 0.216
2 H 0.713 0.497 0.216
3 H 0.070 0.069 0.001
4 H 0.070 0.069 0.001
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
1 H 1.0 0.2957745
2 H 1.0 0.2957745
3 H 1.0 0.1650926
4 H 1.0 0.1650926
singl
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.961 0.961 0.000
2 H 0.961 0.961 0.000
3 H 0.356 0.356 0.000
4 H 0.356 0.356 0.000
H4_plus3
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
1 H 1.0 0.1958699
2 H 1.0 0.1958699
3 H 1.0 0.0113049
4 H 1.0 0.0113049
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