| Startseite |
Input
!
! O2-Molekuel, R=1.21757 A
!
$CONTRL SCFTYP=UHF MULT=3 RUNTYP=HESSIAN COORD=ZMT $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
O2-Molekuel
DNH 2
O1
O2 1 1.21757
$END
Output
---------------------------------
HESSIAN MATRIX CONTROL PARAMETERS
---------------------------------
METHOD=NUMERIC 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
1 ATOM 0
-------------------
COORD 0 NUCLEAR COORDINATES
-------------------
VIB 0
ATOM X Y Z
1 O1 0.000000 0.000000 1.150437
2 O1 0.000000 0.000000 -1.150437
----------------------
GRADIENT OF THE ENERGY
----------------------
SCHWARZ SCREENING SKIPPED 0 BLOCKS, COMPUTED 25 BLOCKS
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.05 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.05 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
THE VIB 0 GRADIENT RMS = 8.49619925E-06
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -149.0522015210
0.000000000E+00 0.000000000E+00-1.471584877E-05 0.000000000E+00 0.000000000E+00
1.471584877E-05
0.000000000E+00 0.000000000E+00-4.515083418E-15
1 ATOM 2
-------------------
COORD 1 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 O1 0.000000 0.000000 1.150437
2 O1 0.010000 0.000000 -1.150437
$VIB
IVIB= 1 IATOM= 2 ICOORD= 1 E= -149.0522015210
-7.427582157E-08 0.000000000E+00 1.404038590E-05 7.427582652E-08 0.000000000E+00
-1.404038593E-05
-4.056520259E-14-4.638760854E-15 2.257541709E-14
1 ATOM 2
-------------------
COORD 2 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 O1 0.000000 0.000000 1.150437
2 O1 0.000000 0.010000 -1.150437
IVIB= 1 IATOM= 2 ICOORD= 2 E= -149.0522015210
0.000000000E+00-7.427570632E-08 1.404038590E-05 0.000000000E+00 7.427571128E-08
-1.404038590E-05
2.592442194E-14 2.398638066E-15-2.709050051E-14
1 ATOM 2
-------------------
COORD 3 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 O1 0.000000 0.000000 1.150437
2 O1 0.000000 0.000000 -1.140437
...... END OF UHF CALCULATION ......
CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 0.16 , TOTAL = 0.9 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.16 , TOTAL = 0.9 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
$VIB
IVIB= 1 IATOM= 2 ICOORD= 3 E= -149.0521343770
0.000000000E+00 0.000000000E+00-1.348589142E-02 0.000000000E+00 0.000000000E+00
1.348589142E-02
0.000000000E+00 0.000000000E+00 2.257541709E-14
...... END OF NUMERICAL HESSIAN CALCULATION ......
---------------
ENERGY GRADIENT
---------------
ATOM E'X E'Y E'Z
1 O1 0.000000000 0.000000000 -0.000014716
2 O1 0.000000000 0.000000000 0.000014716
-------------------------------
CARTESIAN FORCE CONSTANT MATRIX
-------------------------------
1 2
O1 O1
X Y Z X Y Z
1 O1 X 0.000007 0.000000 0.001438-0.000007 0.000000-0.001438
Y 0.000000 0.000007 0.001438 0.000000-0.000007-0.001438
Z 0.001438 0.001438 1.347118 0.001438 0.001438-1.347118
2 O1 X-0.000007 0.000000 0.001438 0.000007 0.000000-0.001438
Y 0.000000-0.000007 0.001438 0.000000 0.000007-0.001438
Z-0.001438-0.001438-1.347118-0.001438-0.001438 1.347118
------------------------ ----------------
DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM)
------------------------ ----------------
ATOM MU-X MU-Y MU-Z
O1 D/DX 0.000000000 0.000000000 0.000000000
D/DY 0.000000000 0.000000000 0.000000000
D/DZ 0.000000000 0.000000000 0.000000000
O1 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 O1 15.99491
2 O1 15.99491
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: 3.18 0.00 0.01 4.95 4.95
IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000
1 O1 X 0.12501975 -0.12501989 0.00000023 0.00000000 -0.17680482
Y 0.12501975 0.12501989 -0.00000024 0.17680482 0.00000000
Z -0.00026687 0.00000035 0.17680482 0.00000000 -0.00000002
2 O1 X 0.12501975 -0.12501989 0.00000027 0.00000000 0.17680482
Y 0.12501975 0.12501989 -0.00000025 -0.17680482 0.00000000
Z 0.00026687 0.00000035 0.17680482 0.00000000 -0.00000002
TRANS. SAYVETZ X 3.99935914 -3.99936370 0.00000796 0.00000000 0.00000000
Y 3.99935914 3.99936370 -0.00000796 0.00000000 0.00000000
Z 0.00000000 0.00001125 5.65595438 -0.00000015 -0.00000068
TOTAL 5.65594794 5.65595438 5.65595438 0.00000015 0.00000068
ROT. SAYVETZ X 0.00000000 0.00000000 -0.00000018 -6.50681826 -0.00000003
Y 0.00000000 0.00000000 -0.00000079 0.00000003 -6.50681826
Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
TOTAL 0.00000000 0.00000000 0.00000081 6.50681826 6.50681826
6
FREQUENCY: 2109.75
IR INTENSITY: 0.00000
1 O1 X 0.00018871
Y 0.00018871
Z 0.17680462
2 O1 X 0.00018871
Y 0.00018871
Z -0.17680462
TRANS. SAYVETZ X 0.00603672
Y 0.00603672
Z 0.00000000
TOTAL 0.00853721
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)
-------------------------------
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)
0.00000 42.33868 42.33868
THE ROTATIONAL SYMMETRY NUMBER IS 2.0
THE ROTATIONAL CONSTANTS ARE (IN GHZ)
0.00000 42.58725 42.58725
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.004806 HARTREE/MOLECULE 1054.876550 CM**-1/MOLECULE
3.016046 KCAL/MOL 12.619138 KJ/MOL
Q LN Q
ELEC. 3.00000E+00 1.098612
TRANS. 7.11167E+06 15.777247
ROT. 7.28705E+01 4.288684
VIB. 1.00004E+00 0.000038
TOT. 1.55475E+09 21.164581
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 -39.111 12.472 20.786 151.965
ROT. 2.479 2.479 -10.631 8.314 8.314 43.972
VIB. 12.620 12.620 12.619 0.033 0.033 0.004
TOTAL 18.817 21.296 -37.123 20.819 29.133 195.940
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 -9.348 2.981 4.968 36.320
ROT. 0.592 0.592 -2.541 1.987 1.987 10.510
VIB. 3.016 3.016 3.016 0.008 0.008 0.001
TOTAL 4.497 5.090 -8.873 4.976 6.963 46.831
......END OF NORMAL COORDINATE ANALYSIS......
Input
!
! O2-Molekuel, Delta-Singulett
!
$CONTRL SCFTYP=RHF MULT=1 RUNTYP=HESSIAN COORD=ZMT $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
O2-Molekuel, Singlet
DNH 2
O1
O2 1 1.222
$END
Output
--------------------------------------------------------
NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION
--------------------------------------------------------
ATOMIC WEIGHTS (AMU)
1 O1 15.99491
2 O1 15.99491
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: 0.03 0.04 0.04 10.17 10.17
IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000
1 O1 X 0.00000000 0.00000000 0.17680482 -0.17680482 0.00000000
Y -0.00000008 0.17680482 0.00000000 0.00000000 -0.17680482
Z 0.17680482 0.00000008 0.00000000 0.00000000 0.00000000
2 O1 X 0.00000000 0.00000000 0.17680482 0.17680482 0.00000000
Y -0.00000008 0.17680482 0.00000000 0.00000000 0.17680482
Z 0.17680482 0.00000008 0.00000000 0.00000000 0.00000000
TRANS. SAYVETZ X 0.00000000 0.00000000 5.65595438 0.00000000 0.00000000
Y -0.00000253 5.65595438 0.00000000 0.00000000 0.00000000
Z 5.65595438 0.00000253 0.00000000 0.00000000 0.00000000
TOTAL 5.65595438 5.65595438 5.65595438 0.00000000 0.00000000
ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 6.53049264
Y 0.00000000 0.00000000 0.00000000 -6.53049264 0.00000000
Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
TOTAL 0.00000000 0.00000000 0.00000000 6.53049264 6.53049264
6
FREQUENCY: 2069.51
IR INTENSITY: 0.00000
1 O1 X 0.00000000
Y 0.00000000
Z -0.17680482
2 O1 X 0.00000000
Y 0.00000000
Z 0.17680482
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)
-------------------------------
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)
0.00000 42.64733 42.64733
THE ROTATIONAL SYMMETRY NUMBER IS 2.0
THE ROTATIONAL CONSTANTS ARE (IN GHZ)
0.00000 42.27904 42.27904
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.004715 HARTREE/MOLECULE 1034.756518 CM**-1/MOLECULE
2.958520 KCAL/MOL 12.378449 KJ/MOL
Q LN Q
ELEC. 1.00000E+00 0.000000
TRANS. 7.11167E+06 15.777247
ROT. 7.34017E+01 4.295947
VIB. 1.00005E+00 0.000046
TOT. 5.22033E+08 20.073241
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 -39.111 12.472 20.786 151.965
ROT. 2.479 2.479 -10.649 8.314 8.314 44.033
VIB. 12.380 12.380 12.378 0.038 0.038 0.004
TOTAL 18.577 21.056 -37.382 20.824 29.139 196.001
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 -9.348 2.981 4.968 36.320
ROT. 0.592 0.592 -2.545 1.987 1.987 10.524
VIB. 2.959 2.959 2.958 0.009 0.009 0.001
TOTAL 4.440 5.032 -8.934 4.977 6.964 46.845
......END OF NORMAL COORDINATE ANALYSIS......
| Seitenanfang |