| Arbeiten mit GAMESS |
Input
!
! N2O4-Molekuel, IZMAT so geaendert, dass Kodierung Output entspricht
! CI fuer Dissoziation
!
$CONTRL SCFTYP=RHF MULT=1 RUNTYP=OPTIMIZE NZVAR=12 COORD=ZMT CITYP=GUGA $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$ZMAT IZMAT(1)=1,2,1 1,3,2 1,4,1 1,5,1 1,6,2 2,3,2,1 2,4,1,2
2,5,1,2 2,6,2,1 3,4,1,2,3 3,5,1,2,3 3,6,2,1,4 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$STATPT IFREEZ(1)=1 $END
N-N-Bindungsabstand wird beibehalten
$BASIS GBASIS=STO NGAUSS=6 $END
$GUGDM2 WSTATE(1)=1.0,0.0 $END
$CIDRT GROUP=D2H IEXCIT=2 NFZC=6 NDOC=17 NVAL=7 $END
$GUGDIA NSTATE=4 ITERMX=200 $END
$GUGDM IROOT=1 NFLGDM(1)=1 $END
$GUESS GUESS=MOREAD NORB=30 $END
$DATA
N2O4-Molekuel
DNH 2
N1
N2 1 1.800
O3 1 1.200 2 112.0
O4 2 1.200 1 112.0 3 180.0
O5 2 1.200 1 112.0 3 0.0
O6 1 1.200 2 112.0 4 0.0
$END
--- OPTIMIZED RHF MO-S --- GENERATED AT 10:44:57 LT 20-NOV-2002
E= -406.4086481981, E(NUC)= 233.8072019488
$VEC
1 1 0.00000000E+00 0.00000000E+00-2.91269082E-03 0.00000000E+00 0.00000000E+00
1 2 0.00000000E+00 0.00000000E+00 2.91269082E-03 0.00000000E+00 0.00000000E+00
1 3 4.98441998E-01 7.13388730E-03 1.53034714E-03 0.00000000E+00 8.03324348E-04
1 4 usw.
Output
--------------------
INTERNAL COORDINATES
--------------------
- - ATOMS - - COORDINATE COORDINATE
NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG)
----------------------------------------------------------------
1 STRETCH 2 1 3.4015068
1.8000000
2 STRETCH 3 2 2.4102027 1.2754245
3 STRETCH 4 1 2.4102027 1.2754245
4 STRETCH 5 1 2.4102027 1.2754245
5 STRETCH 6 2 2.4102027 1.2754245
6 BEND 3 2 1 1.9821328 113.5678419
7 BEND 4 1 2 1.9821328 113.5678419
8 BEND 5 1 2 1.9821328 113.5678419
9 BEND 6 2 1 1.9821328 113.5678419
10 TORSION 4 1 2 3 3.1415927 180.0000000
11 TORSION 5 1 2 3 0.0000000 0.0000000
12 TORSION 6 2 1 4 0.0000000 0.0000000
TOTAL ENERGY = -406.7964734224
TOTAL POTENTIAL ENERGY = -811.4180091274
TOTAL KINETIC ENERGY = 405.0226554987
VIRIAL RATIO (V/T) = 2.0033891885
N2O4-Minimum
--------------------
INTERNAL COORDINATES
--------------------
- - ATOMS - - COORDINATE COORDINATE
NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG)
----------------------------------------------------------------
1 STRETCH 2 1 3.1660729
1.6754138
2 STRETCH 3 2 2.4196561
1.2804270
3 STRETCH 4 1 2.4196561
1.2804270
4 STRETCH 5 1 2.4196561
1.2804270
5 STRETCH 6 2 2.4196561
1.2804270
6 BEND 3 2 1 1.9881540
113.9128334
7 BEND 4 1 2 1.9881540
113.9128334
8 BEND 5 1 2 1.9881540
113.9128334
9 BEND 6 2 1 1.9881540
113.9128334
10 TORSION 4 1 2 3 3.1415927 180.0000000
11 TORSION 5 1 2 3 0.0000000 0.0000000
12 TORSION 6 2 1 4 0.0000000 0.0000000
TOTAL ENERGY = -406.7997358726
TOTAL POTENTIAL ENERGY = -812.1829587874
TOTAL KINETIC ENERGY = 405.3832229148
VIRIAL RATIO (V/T) = 2.0034942565
RN-N = 500 pm
--------------------
INTERNAL COORDINATES
--------------------
- - ATOMS - - COORDINATE COORDINATE
NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG)
----------------------------------------------------------------
1 STRETCH 2 1 9.4486299
5.0000000
2 STRETCH 3 2 2.4042340
1.2722659
3 STRETCH 4 1 2.4042340 1.2722659
4 STRETCH 5 1 2.4042340 1.2722659
5 STRETCH 6 2 2.4042340 1.2722659
6 BEND 3 2 1 2.0160595
115.5116999
7 BEND 4 1 2 2.0160595 115.5116999
8 BEND 5 1 2 2.0160595 115.5116999
9 BEND 6 2 1 2.0160595 115.5116999
10 TORSION 4 1 2 3 3.1415927 180.0000000
11 TORSION 5 1 2 3 0.0000000 0.0000000
12 TORSION 6 2 1 4 0.0000000 0.0000000
TOTAL ENERGY = -406.6961237830
TOTAL POTENTIAL ENERGY = -812.0913578370
TOTAL KINETIC ENERGY = 405.3952340539
VIRIAL RATIO (V/T) = 2.0032089418
Zum Vergleich: NO2
Total energy 2x: -406.9076
RN-O: 1.30 A
AONO: 126.1°
| Seitenanfang | Arbeiten mit GAMESS |