| Startseite |
Gibt man die Geometrie von Acetylen als Z-Matrix in folgender Form ein:
Input
!
! Acetylen
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=0 RUNTYP=OPTIMIZE
COORD=ZMT $END
$SYSTEM TIMLIM=100 MEMORY=40000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
Acetylen
C1
H1
C2 1 1.000
C3 2 1.200 1 180.00
H4 3 1.000 2 180.00 1 180.00
$END
erhält man eine Fehlermeldung
Output
YOUR FULLY SUBSTITUTED Z-MATRIX IS
H1
C2 1 1.0000000
C3 2 1.2000000 1 180.0000
H4 3 1.0000000 2 180.0000 1 180.0000 0
THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
IXX= 13.800 IYY= 13.800 IZZ= 0.000
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
H1 1.0 0.0000000000 0.0000000000 -3.0235615804
C2 6.0 0.0000000000 0.0000000000 -1.1338355926
C3 6.0 0.0000000000 0.0000000000 1.1338355926
H4 1.0 0.0000000000 0.0000000000 3.0235615804
--- ENCODED Z MATRIX ---
COORD TYPE I J K L M N
1 1 2 1
2 1 3 2
3 2 3 2 1
4 1 4 3
5 2 4 3 2
6 3 4 3 2 1
YOU MUST INPUT 3N-5 INTERNAL COORDS WHERE N = 4
YOU HAVE PROVIDED 6
EXECUTION OF GAMESS TERMINATED ABNORMALLY AT 8:55:00 LT 17-FEB-2003
Es funktioniert aber, wenn man Dummy-Atome einführt:
Input
!
! Acetylen
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=0 RUNTYP=OPTIMIZE COORD=ZMT $END
$SYSTEM TIMLIM=100 MEMORY=40000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
Acetylen
C1
H1
C2 1 1.000
X3 2 1.000 1 90.00
C4 2 1.200 3 90.00 1 180.00
X5 4 1.000 2 90.00 3 180.00
H6 4 1.000 5 90.00 2 180.00
$END
Output
YOUR FULLY SUBSTITUTED Z-MATRIX IS
H1
C2 1 1.0000000
X3 2 1.0000000 1 90.0000
C4 2 1.2000000 3 90.0000 1 180.0000 0
X5 4 1.0000000 2 90.0000 3 180.0000 0
H6 4 1.0000000 5 90.0000 2 180.0000 0
THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
IXX= 13.800 IYY= 13.800 IZZ= 0.000
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
H1 1.0 0.0000000000 0.0000000000 -3.0235615804
C2 6.0 0.0000000000 0.0000000000 -1.1338355926
C4 6.0 0.0000000000 0.0000000000 1.1338355926
H6 1.0 0.0000000000 0.0000000000 3.0235615804
NSERCH= 6 ENERGY= -76.6062808
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 H1 1.0 0.0000000 0.0000000 -0.0000028
2 C2 6.0 0.0000000 0.0000000 -0.0000076
3 C4 6.0 0.0000000 0.0000000 0.0000076
4 H6 1.0 0.0000000 0.0000000 0.0000028
MAXIMUM GRADIENT = 0.0000076 RMS GRADIENT = 0.0000033
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
Acetylen
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H1 1.0 0.0000000000 0.0000000000 -1.6450541782
C2 6.0 0.0000000000 0.0000000000 -0.5832481605
C4 6.0 0.0000000000 0.0000000000 0.5832481606
H6 1.0 0.0000000000 0.0000000000 1.6450541782
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H1 C2 C4 H6
1 H1 0.0000000 1.0618060 * 2.2283023 * 3.2901084
2 C2 1.0618060 * 0.0000000 1.1664963 * 2.2283023 *
3 C4 2.2283023 * 1.1664963 * 0.0000000 1.0618060 *
4 H6 3.2901084 2.2283023 * 1.0618060 * 0.0000000
Es funktioniert auch, wenn man die kartesischen Koordinaten von oben übernimmt und COORD=CART setzt:
Input
!
! Acetylen
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=0 RUNTYP=OPTIMIZE
UNITS=BOHR COORD=CART $END
$SYSTEM TIMLIM=100 MEMORY=40000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
Acetylen
C1
H1 1.0 0.0000000000 0.0000000000
-3.0235615804
C2 6.0 0.0000000000 0.0000000000
-1.1338355926
C3 6.0 0.0000000000 0.0000000000
1.1338355926
H4 1.0 0.0000000000 0.0000000000
3.0235615804
$END
Output
NSERCH= 6 ENERGY= -76.6062808
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 H1 1.0 0.0000000 0.0000000 -0.0000028
2 C2 6.0 0.0000000 0.0000000 -0.0000076
3 C3 6.0 0.0000000 0.0000000 0.0000076
4 H4 1.0 0.0000000 0.0000000 0.0000028
MAXIMUM GRADIENT = 0.0000076 RMS GRADIENT = 0.0000033
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
Acetylen
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X
Y
Z
------------------------------------------------------------
H1 1.0 0.0000000000 0.0000000000
-1.6450541782
C2 6.0 0.0000000000 0.0000000000
-0.5832481605
C3 6.0 0.0000000000 0.0000000000
0.5832481606
H4 1.0 0.0000000000 0.0000000000
1.6450541782
Eine andere Variante bietet das Testbeispiel EXAM 12 aus der Dokumentation:
Input
! EXAM 12.
! This job illustrates linear bends, for acetylene.
! The optimal RHF/STO-2G geometry is located.
!
! At the input geometry,
! the FINAL E= -73.5036974734 after 7 iterations,
! and the RMS gradient is 0.1506891.
!
! At the final geometry, 7 steps later,
! the FINAL E= -73.6046483165, RMS gradient=0.0000028,
! R(CC)=1.1777007 and R(CH)=1.0749435.
!
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE NZVAR=5 $END
$SYSTEM TIMLIM=6 MEMORY=100000 $END
$BASIS GBASIS=STO NGAUSS=2 $END
$GUESS GUESS=HUCKEL $END
$DATA
Acetylene geometry optimization in internal coordinates
Dnh 4
CARBON 6.0 0.0 0.0 0.70
HYDROGEN 1.0 0.0 0.0 1.78
$END
$ZMAT IZMAT(1)=1,1,2, 1,1,3, 1,2,4,
5,1,2,4, 5,2,1,3 $END
------- XZ is 1st plane for both bends -------
$LIBE APTS(1)=1.0,0.0,0.0,1.0,0.0,0.0 $END
Obiger Input-File demonstriert,
dass die einzelnen Befehlsgruppen in beliebiger Reihenfolge angeordnet sein
können. In der $CONTRL-Gruppe fehlt COORD. Das bedeutet COORD=UNIQUE
(default).
Für GAMESS ist es üblich für lineare Moleküle D4h-Symmetrie
anzugeben, was allerdings nur Sinn macht, wenn eine senkrecht zur Hauptdrehachse
stehende zweizählige Drehachse vorliegt. Alternativ hätte man das C- und H-Atom
entlang der y-Achse definieren können und C2h-Symmetrie
angegeben.
NZVAR ist bei linearen Molekülen normaler Weise gleich 3N-5 = 3·4-5
= 7. Da beim Acetylen aber eine entartete lineare Biegeschwingungen vorliegt, wird NZVAR
= 5.
Output
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
CARBON 6.0 0.0000000000 0.0000000000 -1.3228081914
CARBON 6.0 0.0000000000 0.0000000000 1.3228081914
HYDROGEN 1.0 0.0000000000 0.0000000000 -3.3637122581
HYDROGEN 1.0 0.0000000000 0.0000000000 3.3637122581
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
CARBON CARBON HYDROGEN HYDROGEN
1 CARBON 0.0000000 1.4000000 * 1.0800000 * 2.4800000 *
2 CARBON 1.4000000 * 0.0000000 2.4800000 * 1.0800000 *
3 HYDROGEN 1.0800000 * 2.4800000 * 0.0000000 3.5600000
4 HYDROGEN 2.4800000 * 1.0800000 * 3.5600000 0.0000000
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
CARBON
3 S 1 27.385033 3.669807 ( 0.430128)
3 S 2 4.874522 1.587353 ( 0.678914)
4 L 3 1.136748 0.038816 ( 0.049472) 0.855856 ( 0.511541)
4 L 4 0.288309 0.270261 ( 0.963782) 0.184542 ( 0.612820)
HYDROGEN
6 S 5 1.309756 0.375320 ( 0.430128)
6 S 6 0.233136 0.162342 ( 0.678914)
TOTAL NUMBER OF SHELLS = 6
TOTAL NUMBER OF BASIS FUNCTIONS = 12
NUMBER OF ELECTRONS = 14
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 7
NUMBER OF OCCUPIED ORBITALS (BETA ) = 7
TOTAL NUMBER OF ATOMS = 4
THE NUCLEAR REPULSION ENERGY IS 22.1963425659
THIS MOLECULE IS RECOGNIZED AS BEING LINEAR.
--- ENCODED Z MATRIX ---
COORD TYPE I J K L M N
1 1 1 2
2 1 1 3
3 1 2 4
4 5 1 2 4
5 5 2 1 3
THE DETERMINANT OF THE G MATRIX IS 10**( -3)
--------------------
INTERNAL COORDINATES
--------------------
- - ATOMS - - COORDINATE COORDINATE
NO. TYPE I J K L M N ( BOHR,RAD) (ANG,DEG)
----------------------------------------------------------------
1 STRETCH 1 2 2.6456164 1.4000000
2 STRETCH 1 3 2.0409041 1.0800000
3 STRETCH 2 4 2.0409041 1.0800000
4 LIN.BEND 1 2 4 3.1415927 180.0000000
5 LIN.BEND 1 2 4 3.1415927 180.0000000
6 LIN.BEND 2 1 3 3.1415927 180.0000000
7 LIN.BEND 2 1 3 3.1415927 180.0000000
------------------------------------------
THE POINT GROUP IS DNH, NAXIS= 4, ORDER=16
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A1G = 4 A1U = 0 B1G = 0 B1U = 0 A2G = 0
A2U = 4 B2G = 0 B2U = 0 EG = 1 EU = 1
..... DONE SETTING UP THE RUN .....
-----------------------------
STATIONARY POINT LOCATION RUN
-----------------------------
OBTAINING INITIAL HESSIAN, HESS=GUESS
DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS
1 0.4727 2 0.3532 3 0.3532 4 0.2500 5 0.2500
6 0.2500 7 0.2500
PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
METHOD =QA UPHESS =BFGS
NNEG = 0 NFRZ = 0
NSTEP = 20 IFOLOW = 1
HESS =GUESS RESTAR = F
IHREP = 0 HSSEND = F
NPRT = 0 NPUN = 0
OPTTOL = 1.000E-04 RMIN = 1.500E-03
RMAX = 1.000E-01 RLIM = 7.000E-02
DXMAX = 3.000E-01 PURIFY = F
MOVIE = F TRUPD = T
TRMAX = 5.000E-01 TRMIN = 5.000E-02
ITBMAT = 10 STPT = F
STSTEP = 1.000E-02 PROJCT= T
MAXDII = 20 NSKIP = 2
1NSERCH= 0
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
CARBON 6.0 0.0000000000 0.0000000000 0.7000000000
HYDROGEN 1.0 0.0000000000 0.0000000000 1.7800000000
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
CARBON 6.0 0.0000000000 0.0000000000 -0.7000000000
CARBON 6.0 0.0000000000 0.0000000000 0.7000000000
HYDROGEN 1.0 0.0000000000 0.0000000000 -1.7800000000
HYDROGEN 1.0 0.0000000000 0.0000000000 1.7800000000
--------------------
INTERNAL COORDINATES
--------------------
- - ATOMS - - COORDINATE COORDINATE
NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG)
----------------------------------------------------------------
1 STRETCH 1 2 2.6456164 1.4000000
2 STRETCH 1 3 2.0409041 1.0800000
3 STRETCH 2 4 2.0409041 1.0800000
4 LIN.BEND 1 2 4 3.1415927 180.0000000
5 LIN.BEND 1 2 4 3.1415927 180.0000000
6 LIN.BEND 2 1 3 3.1415927 180.0000000
7 LIN.BEND 2 1 3 3.1415927 180.0000000
-------------------
RHF SCF CALCULATION
-------------------
NUCLEAR ENERGY = 22.1963425659
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY CONV= 1.00E-05
SOSCF WILL OPTIMIZE 35 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF STEP= 8813 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0 -73.449308984 -73.449308984 0.109062893 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -73.503292359 -0.053983375 0.019983731 0.019966228
3 2 0 -73.503682555 -0.000390196 0.005215029 0.002167368
4 3 0 -73.503697281 -0.000014726 0.000326539 0.000370492
5 4 0 -73.503697470 -0.000000189 0.000048837 0.000059138
6 5 0 -73.503697473 -0.000000004 0.000002034 0.000002012
7 6 0 -73.503697473 0.000000000 0.000000387 0.000000210
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS -73.5036974734 AFTER 7 ITERATIONS
NSERCH= 7 ENERGY= -73.6046483
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 CARBON 6.0 0.0000000 0.0000000 -0.0000075
2 CARBON 6.0 0.0000000 0.0000000 0.0000075
3 HYDROGEN 1.0 0.0000000 0.0000000 0.0000002
4 HYDROGEN 1.0 0.0000000 0.0000000 -0.0000002
--------------------
INTERNAL COORDINATES
--------------------
- - ATOMS - - COORDINATE GRADIENT
NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD)
----------------------------------------------------------------
1 STRETCH 1 2 1.1777007 0.0000073
2 STRETCH 1 3 1.0749435 -0.0000002
3 STRETCH 2 4 1.0749435 -0.0000002
4 LIN.BEND 1 2 4 180.0000000 0.0000000
5 LIN.BEND 1 2 4 180.0000000 0.0000000
6 LIN.BEND 2 1 3 180.0000000 0.0000000
7 LIN.BEND 2 1 3 180.0000000 0.0000000
MAXIMUM GRADIENT = 0.0000073 RMS GRADIENT = 0.0000028
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
Acetylene geometry optimization in internal coordinates
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
CARBON 6.0 0.0000000000 0.0000000000 0.5888503317
HYDROGEN 1.0 0.0000000000 0.0000000000 1.6637938200
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
CARBON 6.0 0.0000000000 0.0000000000 -0.5888503317
CARBON 6.0 0.0000000000 0.0000000000 0.5888503317
HYDROGEN 1.0 0.0000000000 0.0000000000 -1.6637938200
HYDROGEN 1.0 0.0000000000 0.0000000000 1.6637938200
--------------------
INTERNAL COORDINATES
--------------------
- - ATOMS - - COORDINATE COORDINATE
NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG)
----------------------------------------------------------------
1 STRETCH 1 2 2.2255315 1.1777007
2 STRETCH 1 3 2.0313486 1.0749435
3 STRETCH 2 4 2.0313486 1.0749435
4 LIN.BEND 1 2 4 3.1415927 180.0000000
5 LIN.BEND 1 2 4 3.1415927 180.0000000
6 LIN.BEND 2 1 3 3.1415927 180.0000000
7 LIN.BEND 2 1 3 3.1415927 180.0000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
CARBON CARBON HYDROGEN HYDROGEN
1 CARBON 0.0000000 1.1777007 * 1.0749435 * 2.2526442 *
2 CARBON 1.1777007 * 0.0000000 2.2526442 * 1.0749435 *
3 HYDROGEN 1.0749435 * 2.2526442 * 0.0000000 3.3275876
4 HYDROGEN 2.2526442 * 1.0749435 * 3.3275876 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 25.0613094656
ELECTRONIC ENERGY = -98.6659577821
TOTAL ENERGY = -73.6046483165
------------------
MOLECULAR ORBITALS
------------------
1 2 3 4 5
-10.6116 -10.6091 -0.9304 -0.6757 -0.5880
A1G A2U A1G A2U A1G
1 C 1 S 0.695522 0.694586 -0.220393 -0.134164 -0.000042
2 C 1 S 0.034586 0.066095 0.483769 0.324041 -0.065440
3 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Z -0.002464 0.013467 0.171676 -0.258635 0.440249
6 C 2 S 0.695522 -0.694586 -0.220393 0.134164 -0.000042
7 C 2 S 0.034586 -0.066095 0.483769 -0.324041 -0.065440
8 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
9 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 2 Z 0.002464 0.013467 -0.171676 -0.258635 -0.440249
11 H 3 S -0.009030 -0.010675 0.129637 0.356497 -0.354979
12 H 4 S -0.009030 0.010675 0.129637 -0.356497 -0.354979
6 7 8 9 10
-0.3377 -0.3377 0.4484 0.4484 0.5674
EU EU EG EG A2U
1 C 1 S 0.000000 0.000000 0.000000 0.000000 -0.220768
2 C 1 S 0.000000 0.000000 0.000000 0.000000 1.156159
3 C 1 X 0.616462 0.000000 0.854796 0.000000 0.000000
4 C 1 Y 0.000000 0.616462 0.000000 0.854796 0.000000
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 -0.026792
6 C 2 S 0.000000 0.000000 0.000000 0.000000 0.220768
7 C 2 S 0.000000 0.000000 0.000000 0.000000 -1.156159
8 C 2 X 0.616462 0.000000 -0.854796 0.000000 0.000000
9 C 2 Y 0.000000 0.616462 0.000000 -0.854796 0.000000
10 C 2 Z 0.000000 0.000000 0.000000 0.000000 -0.026792
11 H 3 S 0.000000 0.000000 0.000000 0.000000 -0.788762
12 H 4 S 0.000000 0.000000 0.000000 0.000000 0.788762
11 12
0.7503 1.6599
A1G A2U
1 C 1 S 0.113967 -0.126627
2 C 1 S -0.682166 1.146495
3 C 1 X 0.000000 0.000000
4 C 1 Y 0.000000 0.000000
5 C 1 Z 0.659269 1.491827
6 C 2 S 0.113967 0.126627
7 C 2 S -0.682166 -1.146495
8 C 2 X 0.000000 0.000000
9 C 2 Y 0.000000 0.000000
10 C 2 Z -0.659269 1.491827
11 H 3 S 0.906345 0.476361
12 H 4 S 0.906345 -0.476361
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -149.1514356162
TWO ELECTRON ENERGY = 50.4854778341
NUCLEAR REPULSION ENERGY = 25.0613094656
------------------
TOTAL ENERGY = -73.6046483165
ELECTRON-ELECTRON POTENTIAL ENERGY = 50.4854778341
NUCLEUS-ELECTRON POTENTIAL ENERGY = -221.6237407693
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 25.0613094656
------------------
TOTAL POTENTIAL ENERGY = -146.0769534696
TOTAL KINETIC ENERGY = 72.4723051531
VIRIAL RATIO (V/T) = 2.0156244949
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -48.1804800655
BARE H ENERGY= -149.1514356162
ELECTRONIC ENERGY = -98.6659578408
KINETIC ENERGY= 72.4723051531
N-N REPULSION= 25.0613094656
TOTAL ENERGY= -73.6046483752
SIGMA PART(1+2)= -84.4762118440
(K,V1,2)= 67.6284747384 -189.7511460912 37.6464595088
PI PART(1+2)= -14.1897459968
(K,V1,2)= 4.8438304147 -31.8725946782 12.8390182666
SIGMA SKELETON, ERROR= -59.4149023784 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 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 1.001014 1.001094 0.915506 0.547299 0.604449
2 1.001014 1.001094 0.915506 0.547299 0.604449
3 -0.001014 -0.001094 0.084494 0.452701 0.395551
4 -0.001014 -0.001094 0.084494 0.452701 0.395551
6 7
2.000000 2.000000
1 1.000000 1.000000
2 1.000000 1.000000
3 0.000000 0.000000
4 0.000000 0.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.98383 1.97896
2 C 1 S 1.09313 1.02552
3 C 1 X 1.00000 1.00000
4 C 1 Y 1.00000 1.00000
5 C 1 Z 0.99240 1.03833
6 C 2 S 1.98383 1.97896
7 C 2 S 1.09313 1.02552
8 C 2 X 1.00000 1.00000
9 C 2 Y 1.00000 1.00000
10 C 2 Z 0.99240 1.03833
11 H 3 S 0.93064 0.95719
12 H 4 S 0.93064 0.95719
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4
1 4.7775980
2 0.9014781 4.7775980
3 0.4025468 -0.0122602 0.5402023
4 -0.0122602 0.4025468 0.0001485 0.5402023
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 CARBON 6.069363 -0.069363 6.042811 -0.042811
2 CARBON 6.069363 -0.069363 6.042811 -0.042811
3 HYDROGEN 0.930637 0.069363 0.957189 0.042811
4 HYDROGEN 0.930637 0.069363 0.957189 0.042811
-------------------------------
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 1.178 2.997 1 3 1.075 0.993 2 4 1.075 0.993
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 CARBON 3.992 3.992 0.000
2 CARBON 3.992 3.992 0.000
3 HYDROGEN 0.995 0.995 0.000
4 HYDROGEN 0.995 0.995 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......
CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
......END OF NBO ANALYSIS......
CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -73.6046483165
2.118108688E-50-1.282927061E-49-7.508765141E-06 2.118108688E-50-1.282927061E-49
7.508765141E-06 1.514481464E-52 1.533498752E-49 1.962513645E-07 1.514481464E-52
1.533498752E-49-1.962513645E-07
1.421735798E-34-1.421735798E-34-6.772625127E-15
......END OF GEOMETRY SEARCH......
| Seitenanfang |