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Experimentelle Daten (NIST)
RNO = 1.1934 A
Bindungswinkel: 134.1 °
Schwingungsfrequenzen: A1: 1318.1, A1: 750.0, B2: 1618.0 cm-1
Atomisierungsenergie: 0K: 927.4 kJ/mol, 298K: 936.8 kJ/mol
Elektronische Anregungsenergie: 15000 cm-1
Ionisierungsenergie: 9.586 eV
Dipolmoment: 0.316 D
Input: STO-6G (no2_6g_zmt_opt)
!
! NO2-Molekuel
!
!
$CONTRL SCFTYP=UHF MULT=2 RUNTYP=OPTIMIZE COORD=ZMT $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
NO2-Molekuel
CNV 2
N1
O2 1 rno
O3 1 rno 2 ano
rno=1.300
ano=120.0
$END
Output: STO-6g (no2_6g_zmt_opt.out)
TOTAL NUMBER OF SHELLS = 6
TOTAL NUMBER OF BASIS FUNCTIONS = 15
NUMBER OF ELECTRONS = 23
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 2
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 12
NUMBER OF OCCUPIED ORBITALS (BETA ) = 11
TOTAL NUMBER OF ATOMS = 3
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
NO2-Molekuel
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
N1 7.0 0.0000000000 0.0000000000 -0.3716681692
O2 8.0 1.1316212335 0.0000000000 0.1576841684
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
N1 7.0 0.0000000000 0.0000000000 -0.3716681692
O2 8.0 -1.1316212335 0.0000000000 0.1576841684
O2 8.0 1.1316212335 0.0000000000 0.1576841684
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
N1
O2 1 1.2493120
O2 1 1.2493120 2 129.8612819
TOTAL ENERGY = -203.2257103676
SPIN SZ =0.500
S-SQUARED =0.770
------------------
MOLECULAR ORBITALS
------------------
**** ALPHA SET ****
1 2 3 4 5
-20.6460 -20.6460 -15.8435 -1.5503 -1.3721
B1 A1 A1 A1 B1
1 N 1 S 0.000000 0.000458 0.996555 -0.154333 0.000000
2 N 1 S 0.000000 -0.005022 0.016093 0.495007 0.000000
3 N 1 X 0.004094 0.000000 0.000000 0.000000 -0.280686
4 N 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
5 N 1 Z 0.000000 -0.001887 0.002725 0.106838 0.000000
6 O 2 S 0.704848 0.704849 0.000231 -0.122483 -0.157818
7 O 2 S 0.010331 0.010271 -0.003249 0.431823 0.597928
8 O 2 X 0.002157 0.002220 -0.001902 0.110589 0.082337
9 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
10 O 2 Z -0.001130 -0.000869 0.000578 -0.048995 -0.053913
11 O 3 S -0.704848 0.704849 0.000231 -0.122483 0.157818
12 O 3 S -0.010331 0.010271 -0.003249 0.431823 -0.597928
13 O 3 X 0.002157 -0.002220 0.001902 -0.110589 0.082337
14 O 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000
15 O 3 Z 0.001130 -0.000869 0.000578 -0.048995 0.053913
MO1
MO2
MO3
Das ist etwas überraschend. Man hätte eigentlich erwartet
(im Ein-Elektronenmodell), dass MO1 aus einer Linearkombination der
drei 1s-AO's gebildet wird. Letztere Linearkombination führt aber zu MO4.
Offensichtlich ist die Elektronenabstoßung im MO4 größer.
MO4
MO5
6 7 8 9 10
-0.8845 -0.7022 -0.6682 -0.6436 -0.4690
A1 A1 B1 B2 B1
1 N 1 S -0.164038 0.001832 0.000000 0.000000 0.000000
2 N 1 S 0.721148 -0.023918 0.000000 0.000000 0.000000
3 N 1 X 0.000000 0.000000 0.476273 0.000000 -0.183155
4 N 1 Y 0.000000 0.000000 0.000000 0.631216 0.000000
5 N 1 Z -0.199005 0.628479 0.000000 0.000000 0.000000
6 O 2 S 0.117650 0.043878 -0.071416 0.000000 0.018885
7 O 2 S -0.556647 -0.235573 0.386763 0.000000 -0.112229
8 O 2 X 0.169431 0.325247 -0.265563 0.000000 0.478919
9 O 2 Y 0.000000 0.000000 0.000000 0.451360 0.000000
10 O 2 Z -0.160351 0.284830 0.405277 0.000000 0.508203
11 O 3 S 0.117650 0.043878 0.071416 0.000000 -0.018885
12 O 3 S -0.556647 -0.235573 -0.386763 0.000000 0.112229
13 O 3 X -0.169431 -0.325247 -0.265563 0.000000 0.478919
14 O 3 Y 0.000000 0.000000 0.000000 0.451360 0.000000
15 O 3 Z -0.160351 0.284830 -0.405277 0.000000 -0.508203
11 12 13 14 15
-0.3951 -0.3912 0.1604 0.5680 0.7719
A1 A2 B2 A1 B1
1 N 1 S -0.060086 0.000000 0.000000 -0.137922 0.000000
2 N 1 S 0.359587 0.000000 0.000000 0.931058 0.000000
3 N 1 X 0.000000 0.000000 0.000000 0.000000 1.173865
4 N 1 Y 0.000000 0.000000 0.812888 0.000000 0.000000
5 N 1 Z -0.544288 0.000000 0.000000 0.678707 0.000000
6 O 2 S 0.001131 0.000000 0.000000 0.061949 -0.064508
7 O 2 S 0.000954 0.000000 0.000000 -0.423012 0.488921
8 O 2 X -0.018417 0.000000 0.000000 -0.715985 0.570974
9 O 2 Y 0.000000 0.709636 -0.567576 0.000000 0.000000
10 O 2 Z 0.633507 0.000000 0.000000 0.125370 -0.372020
11 O 3 S 0.001131 0.000000 0.000000 0.061949 0.064508
12 O 3 S 0.000954 0.000000 0.000000 -0.423012 -0.488921
13 O 3 X 0.018417 0.000000 0.000000 0.715985 0.570974
14 O 3 Y 0.000000 -0.709636 -0.567576 0.000000 0.000000
15 O 3 Z 0.633507 0.000000 0.000000 0.125370 0.372020
**** BETA SET ****
1 2 3 4 5
-20.6359 -20.6358 -15.8329 -1.5104 -1.3258
B1 A1 A1 A1 B1
1 N 1 S 0.000000 0.000438 0.996718 -0.155815 0.000000
2 N 1 S 0.000000 -0.004694 0.015353 0.504885 0.000000
3 N 1 X 0.003891 0.000000 0.000000 0.000000 -0.307839
4 N 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
5 N 1 Z 0.000000 -0.001845 0.002877 0.119602 0.000000
6 O 2 S 0.704977 0.704982 0.000195 -0.120026 -0.155201
7 O 2 S 0.009762 0.009681 -0.003084 0.420646 0.583725
8 O 2 X 0.002110 0.002161 -0.001851 0.119262 0.091562
9 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
10 O 2 Z -0.001080 -0.000826 0.000539 -0.030689 -0.033020
11 O 3 S -0.704977 0.704982 0.000195 -0.120026 0.155201
12 O 3 S -0.009762 0.009681 -0.003084 0.420646 -0.583725
13 O 3 X 0.002110 -0.002161 0.001851 -0.119262 0.091562
14 O 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000
15 O 3 Z 0.001080 -0.000826 0.000539 -0.030689 0.033020
6 7 8 9 10
-0.7997 -0.6268 -0.5982 -0.5977 -0.3774
A1 B2 B1 A1 A2
1 N 1 S -0.152830 0.000000 0.000000 0.058688 0.000000
2 N 1 S 0.669077 0.000000 0.000000 -0.284768 0.000000
3 N 1 X 0.000000 0.000000 0.542958 0.000000 0.000000
4 N 1 Y 0.000000 0.623752 0.000000 0.000000 0.000000
5 N 1 Z -0.001064 0.000000 0.000000 0.592327 0.000000
6 O 2 S 0.126346 0.000000 -0.078169 0.008417 0.000000
7 O 2 S -0.605685 0.000000 0.427856 -0.054124 0.000000
8 O 2 X 0.254799 0.000000 -0.402630 0.301673 0.000000
9 O 2 Y 0.000000 0.456534 0.000000 0.000000 0.709636
10 O 2 Z -0.085768 0.000000 0.176588 0.336006 0.000000
11 O 3 S 0.126346 0.000000 0.078169 0.008417 0.000000
12 O 3 S -0.605685 0.000000 -0.427856 -0.054124 0.000000
13 O 3 X -0.254799 0.000000 -0.402630 -0.301673 0.000000
14 O 3 Y 0.000000 0.456534 0.000000 0.000000 -0.709636
15 O 3 Z -0.085768 0.000000 -0.176588 0.336006 0.000000
11 12 13 14 15
-0.3470 0.1469 0.1830 0.5962 0.8378
B1 A1 B2 A1 B1
1 N 1 S 0.000000 -0.058389 0.000000 -0.136191 0.000000
2 N 1 S 0.000000 0.345273 0.000000 0.926811 0.000000
3 N 1 X 0.155463 0.000000 0.000000 0.000000 1.141661
4 N 1 Y 0.000000 0.000000 0.818629 0.000000 0.000000
5 N 1 Z 0.000000 -0.594660 0.000000 0.695786 0.000000
6 O 2 S -0.011935 0.003129 0.000000 0.063012 -0.063272
7 O 2 S 0.079812 -0.001406 0.000000 -0.429006 0.478109
8 O 2 X 0.414363 -0.001228 0.000000 -0.699673 0.538968
9 O 2 Y 0.000000 0.000000 -0.563423 0.000000 0.000000
10 O 2 Z 0.571697 0.614313 0.000000 0.166468 -0.452454
11 O 3 S 0.011935 0.003129 0.000000 0.063012 0.063272
12 O 3 S -0.079812 -0.001406 0.000000 -0.429006 -0.478109
13 O 3 X 0.414363 0.001228 0.000000 0.699673 0.538968
14 O 3 Y 0.000000 0.000000 -0.563423 0.000000 0.000000
15 O 3 Z -0.571697 0.614313 0.000000 0.166468 0.452454
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 N1 0.317377 0.333924
2 O2 0.341312 0.333038
3 O2 0.341312 0.333038
********* ALL ELECTRONS ********
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 N 1 S 1.99828 1.99484
2 N 1 S 1.56768 1.50104
3 N 1 X 0.99219 1.02542
4 N 1 Y 0.97867 0.97885
5 N 1 Z 1.26734 1.28723
6 O 2 S 1.99921 1.99835
7 O 2 S 1.89865 1.83929
8 O 2 X 1.20109 1.25532
9 O 2 Y 1.51067 1.51058
10 O 2 Z 1.48830 1.50277
11 O 3 S 1.99921 1.99835
12 O 3 S 1.89865 1.83929
13 O 3 X 1.20109 1.25532
14 O 3 Y 1.51067 1.51058
15 O 3 Z 1.48830 1.50277
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 N1 6.804160 0.195840 6.787371 0.212629
2 O2 8.097920 -0.097920 8.106315 -0.106315
3 O2 8.097920 -0.097920 8.106315 -0.106315
-------------------------------
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 1.249 1.660 1 3 1.249 1.660 2 3 2.263 0.441
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 N1 3.459 3.320 0.139
2 O2 2.255 2.101 0.154
3 O2 2.255 2.101 0.154
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
1 N1 7.0 0.2446451
2 O2 8.0 -0.0044587
3 O2 8.0 -0.0044587
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 -0.006582 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 -0.246211 0.246211
...... END OF PROPERTY EVALUATION ......
TOTAL NUMBER OF SHELLS = 15
TOTAL NUMBER OF BASIS FUNCTIONS = 27
NUMBER OF ELECTRONS = 23
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 2
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 12
NUMBER OF OCCUPIED ORBITALS (BETA ) = 11
TOTAL NUMBER OF ATOMS = 3
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 N1 0.462314 0.461698
2 O2 0.268843 0.269151
3 O2 0.268843 0.269151
********* ALL ELECTRONS ********
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 N 1 S 1.99987 1.99139
2 N 1 S 0.98659 0.80383
3 N 1 S 0.55199 0.51795
4 N 1 X 0.95372 0.86873
5 N 1 Y 0.67347 0.59490
6 N 1 Z 1.00128 0.93245
7 N 1 X -0.00182 0.29671
8 N 1 Y 0.21617 0.29280
9 N 1 Z 0.17586 0.32284
10 O 2 S 2.00007 1.99480
11 O 2 S 0.98802 0.94536
12 O 2 S 0.93517 0.76727
13 O 2 X 0.99078 0.94621
14 O 2 Y 1.10797 1.04631
15 O 2 Z 1.14955 1.09321
16 O 2 X 0.22661 0.40934
17 O 2 Y 0.44721 0.50984
18 O 2 Z 0.37605 0.47686
19 O 3 S 2.00007 1.99480
20 O 3 S 0.98802 0.94536
21 O 3 S 0.93517 0.76727
22 O 3 X 0.99078 0.94621
23 O 3 Y 1.10797 1.04631
24 O 3 Z 1.14955 1.09321
25 O 3 X 0.22661 0.40934
26 O 3 Y 0.44721 0.50984
27 O 3 Z 0.37605 0.47686
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 6.1121648
2 0.2224760 8.1003445
3 0.2224760 -0.1013788 8.1003445
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 N1 6.557117 0.442883 6.621598 0.378402
2 O2 8.221442 -0.221442 8.189201 -0.189201
3 O2 8.221442 -0.221442 8.189201 -0.189201
-------------------------------
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 1.250 1.587 1 3 1.250 1.587 2 3 2.256 0.250
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 N1 3.434 3.174 0.260
2 O2 1.954 1.837 0.117
3 O2 1.954 1.837 0.117
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
1 N1 7.0 0.3651130
2 O2 8.0 0.0768151
3 O2 8.0 0.0768151
---------------------
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 -0.778203 0.778203
...... END OF PROPERTY EVALUATION ......
TZV
TZV NDFUNC=1
TOTAL NUMBER OF SHELLS = 27
TOTAL NUMBER OF BASIS FUNCTIONS = 60
NUMBER OF ELECTRONS = 23
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 2
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 12
NUMBER OF OCCUPIED ORBITALS (BETA ) = 11
TOTAL NUMBER OF ATOMS = 3
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
N1
O2 1 1.1557744
O2 1 1.1557744 2 136.2005227
TOTAL ENERGY = -204.1029221986
SPIN SZ =0.500
S-SQUARED =0.766
TZV NDFUNC=1 DIFFSP=.TRUE.
TOTAL NUMBER OF SHELLS = 30
TOTAL NUMBER OF BASIS FUNCTIONS = 72
NUMBER OF ELECTRONS = 23
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 2
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 12
NUMBER OF OCCUPIED ORBITALS (BETA ) = 11
TOTAL NUMBER OF ATOMS = 3
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
N1
O2 1 1.1553657
O2 1 1.1553657 2 136.3050883
TOTAL ENERGY = -204.1048267747
SPIN SZ =0.500
S-SQUARED =0.766
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 -0.005903 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 -0.679536 0.679536
ROHF, CI, TRUDGE
Input
!
! NO2-Molekuel
!
$CONTRL SCFTYP=ROHF MULT=2 RUNTYP=TRUDGE COORD=HINT CITYP=GUGA $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$TRUDGE OPTMIZ=GEOMETRY NPAR=2 IEX(1)=21,22 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUGDM2 WSTATE(1)=1.0,0.0 $END
$CIDRT GROUP=C2V IEXCIT=2 NFZC=3 NDOC=8 NALP=1 NVAL=3 $END
$GUGDIA NSTATE=4 ITERMX=200 $END
$GUGDM IROOT=1 NFLGDM(1)=1 $END
$GUESS GUESS=MOREAD NORB=15 $END
$DATA
NO2-Molekuel
CNV 2
N 7.0 LC 0.00 0.0 0.0 - O
O 8.0 PCC 1.20 56.0 0.0 + O K
$END
--- ROHF ORBITALS --- GENERATED AT 16:05:11 LT 21-NOV-2002
NO2-Molekuel
E(ROHF)= -203.2195979212, E(NUC)= 62.4508128926, 2 ITERS
$VEC
1 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.06863259E-03 0.00000000E+00
1 2 7.05018278E-01 9.63194509E-03 0.00000000E+00 2.23260752E-03-1.14647654E-03
1 3-7.05018278E-01-9.63194509E-03 0.00000000E+00 2.23260752E-03 1.14647654E-03
2 1 4.50907799E-04-4.74594282E-03 0.00000000E+00 0.00000000E+00-1.90810897E-03
Output
TRUDGE ENERGY VALUE AT NSTEP= 45 IS -203.4538325356
-----------------------------------------------------------
INTERNAL COORDINATES (ANGSTROMS/DEGREE)
I BOND ALPHA
BETA SIGN ICONX IATCON INATOM
1 0.0000000 0.00000 0.00000 -1.0
1501502503 1
2 1.2992830 63.05514
0.00000 1.0 2501504503 3
-----------------------------------------------------------
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X
Y
Z
------------------------------------------------------------
N 7.0 0.0000000000 0.0000000000
0.0000000000
O 8.0 0.0000000000 -1.1582367653
0.5887477884
O 8.0 0.0000000000 1.1582367653
0.5887477884
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
N
O O
1 N 0.0000000 1.2992830 *
1.2992830 *
2 O 1.2992830 * 0.0000000
2.3164735 *
3 O 1.2992830 * 2.3164735 *
0.0000000
* ... LESS THAN 3.000
...... END OF NON-GRADIENT ENERGY MINIMIZATION ......
31G
TRUDGE ENERGY VALUE AT NSTEP= 19 IS -204.2519340858
NON-GRADIENT ENERGY MINIMIZATION ... CONVERGED
-----------------------------------------------------------
INTERNAL COORDINATES (ANGSTROMS/DEGREE)
I BOND
ALPHA BETA SIGN ICONX IATCON
INATOM
1 0.0000000 0.00000 0.00000
-1.0 1501502503 1
2 1.2290353 67.11032
0.00000 1.0 2501504503 3
-----------------------------------------------------------
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