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Input
!
! H2-Molekuel, R=0.7341768A
!
$CONTRL SCFTYP=RHF MULT=1 RUNTYP=HESSIAN
COORD=ZMT $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$BASIS GBASIS=N311 NGAUSS=6 NPFUNC=3 DIFFS=.TRUE. $END
$GUESS GUESS=MOREAD NORB=26 $END
$DATA
H2-Molekuel, S0
DNH 2
H
H 1 rHH
rHH=0.7341770
$END
--- OPTIMIZED RHF MO-S --- GENERATED AT 15:39:53 LT 16-OCT-2002
E= -1.1330647245, E(NUC)= 0.7207761414
$VEC
1 1 1.88561843E-01 2.79548932E-01 1.37422916E-01-2.84097061E-03 0.00000000E+00
1 2 0.00000000E+00-4.84581055E-03 0.00000000E+00 0.00000000E+00-1.66311861E-02
bis
26 5 0.00000000E+00 0.00000000E+00-1.06721064E+00 0.00000000E+00 0.00000000E+00
26 6-2.89630146E-02
$END
Output
---------------------------------
HESSIAN MATRIX CONTROL PARAMETERS
---------------------------------
METHOD=ANALYTIC NVIB = 1 VIBSIZ=
0.01000
RDHESS= F PURIFY= F
PRTIFC= F
VIBANL= T DECOMP= F
PROJCT= F
SCLFAC= 1.00000 PRTSCN= F NPRT = 0
PULCOR= F NPUN = 0
REDOVB= T
obiger Abschnitt gibt Hinweise über weitere Optionen
FINAL ENERGY IS -1.1330647245 AFTER 2 ITERATIONS
---------------
ENERGY GRADIENT
---------------
ATOM E'X
E'Y E'Z
1 H 0.000000000 0.000000000
0.000000464
2 H 0.000000000 0.000000000 -0.000000464
Ableitung der Energie nach x, y, z
-------------------------------
CARTESIAN FORCE CONSTANT MATRIX
-------------------------------
1
2
H
H
X
Y Z
X Y
Z
1 H X 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
Y 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
Z 0.000000 0.000000 0.400472
0.000000 0.000000 -0.400472
2 H X 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
Y 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
Z 0.000000 0.000000 -0.400472
0.000000 0.000000 0.400472
------------------------ ----------------
DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM)
------------------------ ----------------
ATOM MU-X MU-Y MU-Z
H D/DX 0.000000000 0.000000000 0.000000000
D/DY 0.000000000 0.000000000 0.000000000
D/DZ 0.000000000 0.000000000 0.000000000
H D/DX 0.000000000 0.000000000 0.000000000
D/DY 0.000000000 0.000000000 0.000000000
D/DZ 0.000000000 0.000000000 0.000000000
--------------------------------------------------------
NORMAL COORDINATE ANALYSIS IN THE
HARMONIC APPROXIMATION
--------------------------------------------------------
ATOMIC WEIGHTS (AMU)
1 H 1.00782
2 H 1.00782
MODES 1 TO 5 ARE TAKEN AS ROTATIONS AND TRANSLATIONS.
FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2
1 2
3 4
5
FREQUENCY: 0.00 0.00
0.00 4.19 4.19
IR INTENSITY: 0.00000 0.00000 0.00000 0.00000
0.00000
1 H X 0.00000000 0.70435636 0.00000000 0.00000000 -0.70435636
Y 0.00000000 0.00000000 0.70435636 -0.70435636 0.00000000
Z 0.70435636 0.00000000 0.00000000 0.00000000 0.00000000
2 H X 0.00000000 0.70435636 0.00000000 0.00000000 0.70435636
Y 0.00000000 0.00000000 0.70435636 0.70435636 0.00000000
Z 0.70435636 0.00000000 0.00000000 0.00000000 0.00000000
TRANS. SAYVETZ X 0.00000000 1.41973589 0.00000000 0.00000000 0.00000000
Y 0.00000000 0.00000000 1.41973589 0.00000000 0.00000000
Z 1.41973589 0.00000000 0.00000000 0.00000000 0.00000000
TOTAL 1.41973589 1.41973589 1.41973589 0.00000000 0.00000000
ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.98486607 0.00000000
Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.98486607
Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
TOTAL 0.00000000 0.00000000 0.00000000 0.98486607 0.98486607
6
FREQUENCY:
4582.61
IR INTENSITY:
0.00000
1 H
X 0.00000000
Y 0.00000000
Z -0.70435636
2 H
X 0.00000000
Y 0.00000000
Z 0.70435636
Schwingungsamplitude
TRANS. SAYVETZ X 0.00000000
Y 0.00000000
Z 0.00000000
TOTAL 0.00000000
ROT. SAYVETZ X 0.00000000
Y 0.00000000
Z 0.00000000
TOTAL 0.00000000
REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939).
NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO
SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K)
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