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Input
! EXAM 10.
! This run duplicates the first column of table 6 in
! Y.Yamaguchi, M.Frisch, J.Gaw, H.F.Schaefer, and
! J.S.Binkley J.Chem. Phys. 1986, 84, 2262-2278.
!
! FINAL energy at the VIB 0 geometry is -74.9659012159.
!
! If run with METHOD=ANALYTIC,
! the FREQuencies are 2170.05, 4140.00, and 4391.07
! the INTENSities are 0.17129, 1.04807, and 0.70930
! the mean POLARIZABILITY is 0.40079
!
! If run with METHOD=NUMERIC, NVIB=2,
! the FREQuencies are 2170.14, 4140.18, and 4391.12
! the INTENSities are 0.17169, 1.04703, and 0.70909
!
$CONTRL SCFTYP=RHF RUNTYP=HESSIAN
UNITS=BOHR NZVAR=3 $END
$SYSTEM TIMLIM=4 MEMORY=100000 $END
$FORCE METHOD=ANALYTIC $END
$CPHF POLAR=.TRUE. $END
$BASIS GBASIS=STO NGAUSS=3 $END
$DATA
Water at the RHF/STO-3G equilibrium geometry
CNV 2
OXYGEN 8. 0.0 0.0 0.0702816679
HYDROGEN 1. 0.0 1.4325665478 -1.1312080153
$END
$ZMAT
IZMAT(1)=1,1,2, 1,1,3, 2,2,1,3 $END
$GUESS GUESS=HUCKEL $END
Output
ATOM ATOMIC COORDINATES (BOHR)
CHARGE
X Y
Z
OXYGEN 8.0 0.0000000000 0.0000000000
0.0702816679
HYDROGEN 1.0 0.0000000000 -1.4325665478 -1.1312080153
HYDROGEN 1.0 0.0000000000 1.4325665478 -1.1312080153
---------------------------------
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
THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES:
298.15000
--- ENCODED Z MATRIX ---
COORD TYPE I J K L M N
1 1 1 2
2 1 1 3
3 2 2 1 3
--------------------
INTERNAL COORDINATES
--------------------
- - ATOMS - - COORDINATE COORDINATE
NO. TYPE I J K L M N
(BOHR,RAD) (ANG,DEG)
----------------------------------------------------------------
1 STRETCH 1 2
1.8697124 0.9894093
2 STRETCH 1 3
1.8697124 0.9894093
3 BEND 2 1 3
1.7458016 100.0270607
---------------
ENERGY GRADIENT
---------------
ATOM
E'X E'Y
E'Z
1 OXYGEN 0.000000000 0.000000000
0.000000021
2 HYDROGEN 0.000000000 -0.000000253 -0.000000010
3 HYDROGEN 0.000000000 0.000000253 -0.000000010
-------------------------------
CARTESIAN FORCE CONSTANT MATRIX
-------------------------------
1
2
OXYGEN
HYDROGEN
X Y
Z X
Y Z
1 OXYGEN X -0.000001 0.000000 0.000000
0.000001 0.000000 0.000000
Y
0.000000 0.803953 0.000000 0.000000 -0.401977 -0.337137
Z
0.000000 0.000000 0.634898 0.000000 -0.216312 -0.317449
2 HYDROGEN X 0.000001 0.000000 0.000000 0.000000
0.000000 0.000000
Y
0.000000 -0.401977 -0.216312 0.000000 0.438912 0.276724
Z
0.000000 -0.337137 -0.317449 0.000000 0.276724 0.300103
3 HYDROGEN X 0.000001 0.000000 0.000000 -0.000001
0.000000 0.000000
Y
0.000000 -0.401977 0.216312 0.000000 -0.036936 0.060412
Z
0.000000 0.337137 -0.317449 0.000000 -0.060412 0.017347
3
HYDROGEN
X Y
Z
3 HYDROGEN X 0.000000 0.000000 0.000000
Y
0.000000 0.438912 -0.276724
Z
0.000000 -0.276724 0.300103
------------------------------------------
ALPHA POLARIZABILITY TENSOR (ANGSTROMS**3)
------------------------------------------
X
Y Z
X 0.00594
Y 0.00000 0.81621
Z 0.00000 0.00000 0.38023
MEAN ALPHA POLARIZABILITY = 0.40079
------------------------ ----------------
DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM)
------------------------ ----------------
ATOM
MU-X MU-Y
MU-Z
OXYGEN D/DX -2.688299612 0.000000000
0.000000000
D/DY
0.000000000 -0.149612848 0.000000000
D/DZ
0.000000000 0.000000000 0.401214014
HYDROGEN D/DX 1.344149806 0.000000000
0.000000000
D/DY
0.000000000 0.074806424 -0.754409206
D/DZ
0.000000000 -1.064584230 -0.200607007
HYDROGEN D/DX 1.344149806 0.000000000
0.000000000
D/DY
0.000000000 0.074806424 0.754409206
D/DZ
0.000000000 1.064584230 -0.200607007
--------------------------------------------------------
NORMAL
COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION
--------------------------------------------------------
ATOMIC WEIGHTS (AMU)
1 OXYGEN 15.99491
2 HYDROGEN 1.00782
3 HYDROGEN 1.00782
MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND
TRANSLATIONS.
FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2
1 2 3 4 5
FREQUENCY: 3.97
0.03 0.03
0.03 2.53
IR INTENSITY: 4.03725 0.00000
0.00000 0.00000 1.55229
1 OXYGEN X -0.08364387 -0.00000098 0.00003167
0.23563444 0.00000000
Y
0.00000000 0.23563197 -0.00000294 0.00000098 -0.05187346
Z
0.00000000 0.00000294 0.23563315 -0.00003167 0.00000000
2 HYDROGEN X 0.66377687 -0.00000098 0.00003167
0.23562289 0.00000000
Y
0.00000000 0.23564251 -0.00000294 0.00000098 0.41158676
Z
0.00000000 -0.00000963 0.23563315 -0.00003167 -0.55259506
3 HYDROGEN X 0.66377687 -0.00000098 0.00003167
0.23562289 0.00000000
Y
0.00000000 0.23564251 -0.00000294 0.00000098 0.41158676
Z
0.00000000 0.00001551 0.23563315 -0.00003167 0.55259506
TRANS. SAYVETZ X 0.00006561 -0.00001760 0.00057045 4.24388497 0.00000000
Y 0.00000000 4.24388501 -0.00005290 0.00001761 -0.00009655
Z 0.00000000 0.00005291 4.24388497 -0.00057045 0.00000000
TOTAL 0.00006561 4.24388501 4.24388501 4.24388501 0.00009655
ROT. SAYVETZ X 0.00000000 0.00005898 0.00000000 0.00000000 2.59243406
Y -1.60751450 0.00000000 0.00000000 0.00002485 0.00000000
Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
TOTAL 1.60751450 0.00005898 0.00000000 0.00002485 2.59243406
6 7 8 9
FREQUENCY: 3.54
2170.05 4140.00 4391.07
IR INTENSITY: 0.00000 0.17129
1.04807 0.70930
1 OXYGEN X 0.00000000 0.00000000 0.00000000
0.00000000
Y
0.00000000 0.00000000 0.00000000 -0.06562474
Z
0.00000000 -0.06612196 -0.05123274 0.00000000
2 HYDROGEN X -0.70435636 0.00000000 0.00000000
0.00000000
Y
0.00000000 -0.43140682 0.55678185 0.52075601
Z
0.00000000 0.52470157 0.40655031 0.43675689
3 HYDROGEN X 0.70435636 0.00000000 0.00000000
0.00000000
Y
0.00000000 0.43140682 -0.55678185 0.52075601
Z
0.00000000 0.52470157 0.40655031 -0.43675689
TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000
Y 0.00000000 0.00000000 0.00000000 0.00000000
Z 0.00000000 0.00000000 0.00000000 0.00000000
TOTAL 0.00000000 0.00000000 0.00000000 0.00000000
ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 -0.00000067
Y 0.00000000 0.00000000 0.00000000 0.00000000
Z -2.03386614 0.00000000 0.00000000 0.00000000
TOTAL 2.03386614 0.00000000 0.00000000 0.00000067
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)
-------------------------------
THERMOCHEMISTRY AT T= 298.15 K
-------------------------------
USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS.
P= 1.01325E+05 PASCAL.
ALL FREQUENCIES ARE SCALED BY 1.00000
THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2)
2.58410 4.13661 6.72071
THE ROTATIONAL SYMMETRY NUMBER IS 2.0
THE ROTATIONAL CONSTANTS ARE (IN GHZ)
697.76179 435.88532 268.28818
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.024379 HARTREE/MOLECULE 5350.557824 CM**-1/MOLECULE
15.298028 KCAL/MOL 64.006948 KJ/MOL
Q LN Q
ELEC. 1.00000E+00 0.000000
TRANS. 3.00431E+06 14.915558
ROT. 4.79729E+01 3.870637
VIB. 1.00003E+00 0.000028
TOT. 1.44130E+08 18.786224
E H G CV CP S
KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K
ELEC. 0.000 0.000 0.000 0.000 0.000 0.000
TRANS. 3.718 6.197 -36.975 12.472 20.786 144.800
ROT. 3.718 3.718 -9.595 12.472 12.472 44.654
VIB. 64.008 64.008 64.007 0.026 0.026 0.003
TOTAL 71.445 73.923 17.437 24.969 33.283 189.456
E H G CV CP S
KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K
ELEC. 0.000 0.000 0.000 0.000 0.000 0.000
TRANS. 0.889 1.481 -8.837 2.981 4.968 34.608
ROT. 0.889 0.889 -2.293 2.981 2.981 10.672
VIB. 15.298 15.298 15.298 0.006 0.006 0.001
TOTAL 17.076 17.668 4.168 5.968 7.955 45.281
......END OF NORMAL COORDINATE ANALYSIS......
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