<<<<<< EXTENDED HUCKEL CALCULATION >>>>>>
OPTIONS USED IN THIS RUN
ZMATRIX PRINTS PRINTH
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* MeOH *
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CHARGE OF MOLECULE = 0
MOLECULAR GEOMETRY IN Z-MATRIX (ANGSTROMS AND DEGREES)
CENTER ATOM N1 LENGTH N2 ALPHA N3 BETA
1 C
2 O C 1.433
3 H1 C 1.091 O 107.6
4 H2 O 0.911 C 103.9 H1 180.0
5 X C 10.0 O 130.4 H1 180.0
6 H3 C 1.091 X 54.1 O 90.0
7 H4 C 1.091 X 54.1 O -90.0
MOLECULAR GEOMETRY IN CARTESIAN COORDINATE (ANGSTROM)
NUMBER ATOMIC ATOMIC X Y Z
OF ATOM SYMBOL NUMBER
1 C 6 0.000000 0.000000 0.000000
2 O 8 0.000000 0.000000 1.433000
3 H 1 1.039931 0.000000 -0.329886
4 H 1 -0.884323 0.000000 1.651848
5 H 1 -0.487181 -0.883755 -0.414623
6 H 1 -0.487181 0.883755 -0.414623
INTERATOMIC DISTANCES (ANGSTROMS)
1 2 3 4 5 6
1 C 0.000
2 O 1.433 0.000
3 H 1.091 2.047 0.000
4 H 1.874 0.911 2.762 0.000
5 H 1.091 2.105 1.766 2.282 0.000
6 H 1.091 2.105 1.766 2.282 1.768 0.000
OVERLAP MATRIX
1 2 3 4 5 6 7 8 9 10
1 1.000
2 0.000 1.000
3 0.000 0.000 1.000
4 0.000 0.000 0.000 1.000
5 0.270 0.000 0.000 0.355 1.000
6 0.000 0.138 0.000 0.000 0.000 1.000
7 0.000 0.000 0.138 0.000 0.000 0.000 1.000
8 -0.245 0.000 0.000 -0.285 0.000 0.000 0.000 1.000
9 0.492 0.468 0.000 -0.148 0.064 0.036 0.000 -0.060 1.000
10 0.165 -0.096 0.000 0.179 0.492 -0.398 0.000 0.099 0.026 1.000
11 0.492 -0.219 -0.398 -0.187 0.057 -0.014 -0.026 -0.055 0.152 0.063
12 0.492 -0.219 0.398 -0.187 0.057 -0.014 0.026 -0.055 0.152 0.063
11 12
11 1.000
12 0.151 1.000
HUCKEL MATRIX
1 2 3 4 5 6 7 8 9 10
1 -21.400
2 0.000 -11.400
3 0.000 0.000 -11.400
4 0.000 0.000 0.000 -11.400
5 -12.689 0.000 0.000 -13.589 -32.300
6 0.000 -3.170 0.000 0.000 0.000 -14.800
7 0.000 0.000 -3.170 0.000 0.000 0.000 -14.800
8 7.747 0.000 0.000 6.532 0.000 0.000 0.000 -14.800
9 -15.061 -10.240 0.000 3.248 -2.582 -0.882 0.000 1.496 -13.600
10 -5.064 2.099 0.000 -3.920 -19.780 9.895 0.000 -2.449 -0.622 -13.600
11 -15.061 4.797 8.702 4.083 -2.288 0.358 0.649 1.357 -3.606 -1.493
12 -15.061 4.797 -8.702 4.083 -2.288 0.358 -0.649 1.357 -3.606 -1.493
11 12
11 -13.600
12 -3.600 -13.600
RESULT OF CALCULATION
TOTAL ELECTRONIC ENERGY (SUM OF ONE-ELECTRON ENERGIES) = -267.975 EV.
MOLECULAR ORBITAL COEFFICIENTS
( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8) ( 9) ( 10)
EIGENVALUE -33.836 -22.905 -16.782 -15.959 -15.599 -14.695 -14.212 -1.046 4.969 5.021
1 C S -0.233 0.575 -0.008 0.000 0.017 -0.004 0.000 -0.202 -0.001 0.000
2 PX -0.004 -0.002 0.246 0.000 -0.300 -0.372 0.000 0.133 1.143 0.000
3 PY 0.000 0.000 0.000 -0.458 0.000 0.000 -0.280 0.000 0.000 1.158
4 PZ -0.047 -0.111 0.234 0.000 0.272 -0.051 0.000 -1.000 0.097 0.000
5 O S -0.831 -0.260 0.111 0.000 -0.054 0.122 0.000 0.172 0.038 0.000
6 PX -0.022 0.015 0.599 0.000 -0.171 0.587 0.000 0.386 -0.221 0.000
7 PY 0.000 0.000 0.000 -0.516 0.000 0.000 0.855 0.000 0.000 -0.158
8 PZ -0.009 -0.164 -0.268 0.000 -0.680 0.334 0.000 -0.706 0.051 0.000
9 H S 0.000 0.210 0.138 0.000 -0.354 -0.374 0.000 -0.232 -0.972 0.000
10 H S -0.121 -0.158 -0.281 0.000 -0.079 -0.140 0.000 0.589 -0.120 0.000
11 H S 0.001 0.212 -0.157 0.338 0.034 0.233 0.298 -0.097 0.505 0.860
12 H S 0.001 0.212 -0.157 -0.338 0.034 0.233 -0.298 -0.097 0.505 -0.860
( 11) ( 12)
EIGENVALUE 10.583 29.290
1 C S -0.034 1.529
2 PX 0.118 0.044
3 PY 0.000 0.000
4 PZ 0.518 -0.247
5 O S -0.864 -0.302
6 PX 0.595 0.036
7 PY 0.000 0.000
8 PZ 0.059 0.264
9 H S 0.034 -0.785
10 H S 1.100 0.074
11 H S 0.172 -0.763
12 H S 0.172 -0.763
REDUCED OVERLAP POPULATION MATRIX
1 2 3 4 5 6
1 C 2.215
2 O 0.517 6.382
3 H 0.789 -0.038 0.657
4 H -0.084 0.611 0.001 0.288
5 H 0.786 -0.035 -0.046 -0.006 0.656
6 H 0.786 -0.035 -0.046 -0.006 -0.047 0.656
GROSS ATOMIC POPULATIONS
ATOM CHARGE NET CHG. ATOMIC ORBITAL OCCUPATION
S PX PY PZ DX2-Y2 DZ2 DXY DXZ DYZ
1 C 3.612 0.388 1.176 0.952 0.954 0.530
2 O 6.892 -0.892 1.727 1.642 1.986 1.537
3 H 0.986 0.014 0.986
4 H 0.546 0.454 0.546
5 H 0.981 0.019 0.981
6 H 0.981 0.019 0.981