Квантово-химические расчеты в программе Gaussian. Серба П.В - 31 стр.

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70
0.56414 -0.56955
6 3S 1.44310 0.00000 0.00000
0.09988 1.54469
7 3PX 0.00000 0.00000 0.00000
0.00000 0.00000
8 3PY 0.00000 -0.86645 -0.38010
0.00000 0.00000
9 3PZ -0.50414 0.00000 0.00000 -
0.40400 0.80992
10 4XX -0.07343 0.00000 0.00000 -
0.13236 -0.35132
11 4YY -0.05413 0.00000 0.00000
0.32466 -0.22653
12 4ZZ -0.04378 0.00000 0.00000
0.08918 -0.32467
13 4XY 0.00000 0.00000 0.00000
0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000
0.00000 0.00000
15 4YZ 0.00000 0.03870 -0.27752
0.00000 0.00000
16 2 H 1S -0.05433 0.05150 0.76884
0.59846 0.43349
17 2S -1.05428 1.42769 -0.59604 -
0.52371 -0.36080
18 3PX 0.00000 0.00000 0.00000
0.00000 0.00000
19 3PY 0.00363 -0.01581 0.05531
0.20011 -0.00586
20 3PZ -0.00170 0.00868 -0.10743 -
0.06905 0.03577
21 3 H 1S -0.05433 -0.05150 -0.76884
0.59846 0.43349
22 2S -1.05428 -1.42769 0.59604 -
0.52371 -0.36080
23 3PX 0.00000 0.00000 0.00000
0.00000 0.00000
24 3PY -0.00363 -0.01581 0.05531 -
0.20011 0.00586
25 3PZ -0.00170 -0.00868 0.10743 -
0.06905 0.03577
и т. д.
51
3 1 0 0.000000 -
0.759700 -0.456319
------------------------------------------------------
---------------
Rotational constants (GHZ): 867.7400135
434.4275093 289.4943440
Оценка размера базисного набора:
Standard basis: 6-31G(d,p) (6D, 7F)
There are 12 symmetry adapted basis functions of A1
symmetry.
There are 2 symmetry adapted basis functions of A2
symmetry.
There are 4 symmetry adapted basis functions of B1
symmetry.
There are 7 symmetry adapted basis functions of B2
symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
25 basis functions, 42 primitive gaussians,
25 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.2607384293
Hartrees.
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00
NAtFMM= 320 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 25 RedAO= T NBF= 12 2 4 7
NBsUse= 25 1.00D-06 NBFU= 12 2 4 7
Harris functional with IExCor= 205 diagonalized for
initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02
IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Вывод процедуры SCF до начала итерационного процесса:
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B2)
(A1) (A2) (A1)
(B1) (A1) (B2) (B2) (A2) (B1) (A1)
(A1) (B2) (A1)
The electronic state of the initial guess is 1-A1.

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