DFT/debug.1 at master · mcquintao/DFT · GitHub

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 ------DADOS DO INPUT------
Número atômico:  2
 Carga:            0
Número de bases:    3
 BASE:
  11.3365
   3.5035
   1.9593
 --------------------------

 ------OVERLAP MATRIX------
    1.0000    0.7828    0.5969
    0.7828    1.0000    0.9395
    0.5969    0.9395    1.0000
 --------------------------

 ------TRANSFERENCE MATRIX------
    1.6781   -1.2395    0.3335
   -4.9255    0.2437    0.3865
    3.7165    0.8826    0.3617
 --------------------------

 ------KINETIC MATRIX------
   17.0048    6.2849    2.9916
    6.2849    5.2552    3.5415
    2.9916    3.5415    2.9390
 --------------------------

 ------POTENTIAL MATRIX------
  -10.7458   -6.8050   -4.9120
   -6.8050   -5.9738   -4.9553
   -4.9120   -4.9553   -4.4674
 --------------------------

 ------H_CORE MATRIX------
    6.2590   -0.5202   -1.9203
   -0.5202   -0.7186   -1.4138
   -1.9203   -1.4138   -1.5284
 --------------------------

 ------DENSITY MATRIX------
    0.0000    0.0000    0.0000
    0.0000    0.0000    0.0000
    0.0000    0.0000    0.0000
 --------------------------

 ------G MATRIX------
    0.0000    0.0000    0.0000
    0.0000    0.0000    0.0000
    0.0000    0.0000    0.0000
 --------------------------

 ------F MATRIX------
    6.2590   -0.5202   -1.9203
   -0.5202   -0.7186   -1.4138
   -1.9203   -1.4138   -1.5284
 --------------------------

 ------XF MATRIX------
   15.4876   -9.6905    0.2755
   -9.6905   12.2913   -3.2476
    0.2755   -3.2476   -0.6038
 --------------------------

 auto valores
  -1.7252685382790796        4.9694273164577201        23.930912619527192
 ------XCOEFF MATRIX------
    0.1735    0.6360    0.7519
    0.3346    0.6800   -0.6524
    0.9262   -0.3648    0.0948
 --------------------------

 ------COEFF MATRIX------
    0.1854    0.1028    2.1021
   -0.4152   -3.1081   -3.8258
    1.2753    2.8321    2.2529
 --------------------------

 ------NEW DENSITY MATRIX------
    0.0688   -0.1540    0.4729
   -0.1540    0.3448   -1.0590
    0.4729   -1.0590    3.2527
 --------------------------

 Energia Total:  -4.9713595174755350
 ------G MATRIX------
    0.0000    0.0000    0.0000
    0.0000    0.0000    0.0000
    0.0000    0.0000    0.0000
 --------------------------

 ------F MATRIX------
    6.2590   -0.5202   -1.9203
   -0.5202   -0.7186   -1.4138
   -1.9203   -1.4138   -1.5284
 --------------------------

 ------XF MATRIX------
   15.4876   -9.6905    0.2755
   -9.6905   12.2913   -3.2476
    0.2755   -3.2476   -0.6038
 --------------------------

 auto valores
  -1.7252685382790796        4.9694273164577201        23.930912619527192
 ------XCOEFF MATRIX------
    0.1735    0.6360    0.7519
    0.3346    0.6800   -0.6524
    0.9262   -0.3648    0.0948
 --------------------------

 ------COEFF MATRIX------
    0.1854    0.1028    2.1021
   -0.4152   -3.1081   -3.8258
    1.2753    2.8321    2.2529
 --------------------------

 ------NEW DENSITY MATRIX------
    0.0688   -0.1540    0.4729
   -0.1540    0.3448   -1.0590
    0.4729   -1.0590    3.2527
 --------------------------

 Energia Total:  -4.9713595174755350