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cycl H53+, Triplett, STO-6G
!
! cycl H5_3plus_tripl
!
$CONTRL SCFTYP=UHF MULT=3 ICHARG=3 RUNTYP=ENERGY COORD=UNIQUE $END
$SYSTEM TIMLIM=10 MEMORY=60000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
cycl H5_3plus T1
CNH 5
H 1.0 0.00000 1.000 0.00000
$END
!
! cycl H5_3plus_tripl
!
$CONTRL SCFTYP=ROHF MULT=3 ICHARG=3 RUNTYP=ENERGY COORD=UNIQUE $END
$SYSTEM TIMLIM=10 MEMORY=60000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
cycl H5_3plus T1
CNH 5
H 1.0 0.00000 1.000 0.00000
$END
Output
-------------------
UHF SCF CALCULATION
-------------------
NUCLEAR ENERGY = 3.6417499929
MAXIT = 30 NPUNCH= 2 MULT= 3
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=F
DENSITY CONV= 1.00E-05
MEMORY REQUIRED FOR UHF/ROHF STEP= 8314 WORDS.
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -0.109266129 -0.109266129 0.391961609 0.000000000
2 1 0.099287116 0.208553245 0.000000000 0.000000000
3 2 0.099287116 0.000000000 0.000000000 0.000000000
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS 0.0992871159 AFTER 3 ITERATIONS
ROHF
--------------------
ROHF SCF CALCULATION
--------------------
NUCLEAR ENERGY = 3.6417499929
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 -0.109266129 -0.109266129 0.391961609 0.000000000
2 1 0.099287116 0.208553245 0.000000000 0.000000000
3 2 0.099287116 0.000000000 0.000000000 0.000000000
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS 0.0992871159
AFTER 3 ITERATIONS
----- ALPHA SET -----
------------
EIGENVECTORS
------------
1 2 3 4 5
-1.6523 -1.3955 -1.3955 -0.8930 -0.8930
A' E1' E1' E2' E2'
1 H 1 S 0.310100 0.193466 0.595428 -0.771731 0.560695
2 H 2 S 0.310100 -0.506501 0.367994 0.294775 -0.907224
3 H 3 S 0.310100 -0.506501 -0.367994 0.294775 0.907224
4 H 4 S 0.310100 0.193466 -0.595428 -0.771731 -0.560695
5 H 5 S 0.310100 0.626070 0.000000 0.953912 0.000000
...... END OF UHF CALCULATION ......
------------
EIGENVECTORS
------------
1 2 3 4 5
-1.6523 -1.3955 -1.3955 -0.8930 -0.8930
A' E1' E1' E2' E2'
1 H 1 S 0.310100 0.193466 0.595428 -0.771731 0.560695
2 H 2 S 0.310100 -0.506501 0.367994 0.294775 -0.907224
3 H 3 S 0.310100 -0.506501 -0.367994 0.294775 0.907224
4 H 4 S 0.310100 0.193466 -0.595428 -0.771731 -0.560695
5 H 5 S 0.310100 0.626070 0.000000 0.953912 0.000000
...... END OF ROHF CALCULATION ......
------------------------------
properties for the UHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -4.0370948885
TWO ELECTRON ENERGY = 0.4946320115
NUCLEAR REPULSION ENERGY = 3.6417499929
------------------
TOTAL ENERGY = 0.0992871159
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.4946320115
NUCLEUS-ELECTRON POTENTIAL ENERGY = -5.2600544648
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 3.6417499929
------------------
TOTAL POTENTIAL ENERGY = -1.1236724604
TOTAL KINETIC ENERGY = 1.2229595763
VIRIAL RATIO (V/T) = 0.9188140656
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -4.0370948885
TWO ELECTRON ENERGY = 0.4946320115
NUCLEAR REPULSION ENERGY = 3.6417499929
------------------
TOTAL ENERGY = 0.0992871159
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.4946320115
NUCLEUS-ELECTRON POTENTIAL ENERGY = -5.2600544648
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 3.6417499929
------------------
TOTAL POTENTIAL ENERGY = -1.1236724604
TOTAL KINETIC ENERGY = 1.2229595763
VIRIAL RATIO (V/T) = 0.9188140656
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
ALPHA ORBITALS
1 2
1.000000 1.000000
1 0.200000 0.038197
2 0.200000 0.261803
3 0.200000 0.261803
4 0.200000 0.038197
5 0.200000 0.400000
MULLIKEN ATOMIC POPULATION
IN EACH MOLECULAR ORBITAL
1 2
1.000000 1.000000
1 0.200000 0.038197
2 0.200000 0.261803
3 0.200000 0.261803
4 0.200000 0.038197
5 0.200000 0.400000
********* ALL ELECTRONS ********
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.23820 0.23820
2 H 2 S 0.46180 0.46180
3 H 3 S 0.46180 0.46180
4 H 4 S 0.23820 0.23820
5 H 5 S 0.60000 0.60000
----- POPULATIONS IN EACH AO
-----
MULLIKEN LOWDIN
1 H 1 S 0.23820 0.23820
2 H 2 S 0.46180 0.46180
3 H 3 S 0.46180 0.46180
4 H 4 S 0.23820 0.23820
5 H 5 S 0.60000 0.60000
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 0.1335913
2 -0.0007312 0.3527054
3 -0.0002561 0.1410300 0.3527054
4 0.0187105 -0.0002561 -0.0007312 0.1335913
5 0.0868821 -0.0309447 -0.0309447 0.0868821 0.4881253
----- MULLIKEN ATOMIC
OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 0.1335913
2 -0.0007312 0.3527054
3 -0.0002561 0.1410300 0.3527054
4 0.0187105 -0.0002561 -0.0007312 0.1335913
5 0.0868821 -0.0309447 -0.0309447 0.0868821 0.4881253
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.238197 0.761803 0.238197 0.761803
2 H 0.461803 0.538197 0.461803 0.538197
3 H 0.461803 0.538197 0.461803 0.538197
4 H 0.238197 0.761803 0.238197 0.761803
5 H 0.600000 0.400000 0.600000 0.400000
TOTAL MULLIKEN AND LOWDIN
ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.238197 0.761803 0.238197 0.761803
2 H 0.461803 0.538197 0.461803 0.538197
3 H 0.461803 0.538197 0.461803 0.538197
4 H 0.238197 0.761803 0.238197 0.761803
5 H 0.600000 0.400000 0.600000 0.400000
-------------------------------
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 4 1.902 0.113 1 5 1.176 0.209 2 3 1.176 0.427
4 5 1.176 0.209
-------------------------------
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 4 1.902 0.113 1 5 1.176 0.209 2 3 1.176 0.427
4 5 1.176 0.209
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.420 0.363 0.057
2 H 0.710 0.497 0.213
3 H 0.710 0.497 0.213
4 H 0.420 0.363 0.057
5 H 0.840 0.480 0.360
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.420 0.363 0.057
2 H 0.710 0.497 0.213
3 H 0.710 0.497 0.213
4 H 0.420 0.363 0.057
5 H 0.840 0.480 0.360
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
1 H 1.0 0.0902784
2 H 1.0 0.2128696
3 H 1.0 0.2128696
4 H 1.0 0.0902784
5 H 1.0 0.2886351
ATOMIC SPIN DENSITY AT THE
NUCLEUS (A.U.)
-----------------------------------------
1 H 1.0 0.0902784
2 H 1.0 0.2128696
3 H 1.0 0.2128696
4 H 1.0 0.0902784
5 H 1.0 0.2886351
Es ist alles identisch!
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