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** ASA RESULTS FOR 1S GTO SHELL **
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Fitting Quadratic Error: 0.004163424221534
# Functions: 7 PQN / Exponent / Coefficient
1 0.439357005884E+01 0.423979395277E+00
1 0.458110728087E+00 0.302372898209E+00
1 0.248658003501E+03 0.670825086631E-01
1 0.342476220809E+02 0.189025049790E+00
1 0.270429904798E+04 0.136744418296E-01
1 0.948519585833E+04 0.362726751784E-02
1 0.530192063678E+05 0.238438423299E-03
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** HARTREE-FOCK RESULTS **
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** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION **
POLONI 3P Z=84
Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set):
Maximal Symmetry : 4
Symmetry Species : s p d f
# Basis Functions : 6 5 3 1
** BASIS FUNCTIONS (Exponents/Coefficients) **
>>>Symmetry s
Function: 1
1 2 3 4
0.10874844E+06 0.16385407E+05 0.37262093E+04 0.10088978E+04
0.16168838E-01 0.11401922E+00 0.42565369E+00 0.57349849E+00
Function: 2
1 2 3
0.14966464E+04 0.17573404E+03 0.79349758E+02
-0.11730253E+00 0.66781726E+00 0.40347612E+00
Function: 3
1 2
0.15453383E+03 0.26951304E+02
0.30203067E+00 -0.11515064E+01
Function: 4
1 2
0.33022012E+02 0.60088508E+01
-0.34218059E+00 0.11726177E+01
Function: 5
1 2
0.72460835E+01 0.12248631E+01
-0.33776551E+00 0.11613429E+01
Function: 6
1 2
0.18030882E+00 0.39678445E-01
-0.88370642E+00 -0.16182979E+00
>>>Symmetry p
Function: 7
1 2 3 4
0.54027045E+04 0.12797570E+04 0.40695771E+03 0.14534418E+03
0.22645756E-01 0.15622435E+00 0.48210356E+00 0.49211532E+00
Function: 8
1 2
0.64010065E+02 0.26688113E+02
0.48814403E+00 0.56765160E+00
Function: 9
1 2
0.12504164E+02 0.54749151E+01
0.53095250E+00 0.51942570E+00
Function: 10
1 2
0.22382328E+01 0.93039313E+00
0.57050639E+00 0.48560062E+00
Function: 11
1 2
0.26949468E+00 0.83702435E-01
0.53996362E+00 0.55534200E+00
>>>Symmetry d
Function: 12
1 2 3 4
0.77889111E+03 0.23215599E+03 0.85891275E+02 0.33248251E+02
0.31470361E-01 0.19619521E+00 0.51522537E+00 0.44242748E+00
Function: 13
1 2
0.19554127E+02 0.69217614E+01
0.47009567E+00 0.63279714E+00
Function: 14
1 2
0.25589350E+01 0.83980331E+00
-0.49688231E+00 -0.62073956E+00
>>>Symmetry f
Function: 15
1 2 3
0.64902191E+02 0.19814418E+02 0.62535373E+01
0.16793408E+00 0.53553848E+00 0.54609624E+00
** HF RESULTS **
Electronic Energy : -0.206588445139918560D+05
Total Potential Energy: -0.413200082151705040D+05
Kinetic Energy : 0.206611637011786560D+05
One Electron Potential: 0.585138792005739760D+03
Virial : -0.199988775137643080D+01
** ATOMIC ORBITALS **
>>>Symmetry s
Orbital Energies
-0.30719676E+04 -0.52703283E+03 -0.12944539E+03 -0.30831072E+02 -0.58901385E+0
LCAO coefficients
-0.98615897E+00 0.36252135E+00 -0.17589256E+00 -0.89172429E-01 0.41302200E-0
-0.43177092E-01 -0.10447382E+01 0.61488221E+00 0.33628062E+00 -0.15460472E+0
-0.14729614E-01 0.15014175E-01 0.11086406E+01 0.81070927E+00 -0.41670527E+0
-0.57948771E-02 0.13660073E-02 -0.83018316E-01 0.11587080E+01 -0.79178008E+0
0.22873891E-02 -0.40308486E-03 0.14993254E-01 0.60847828E-01 0.11481942E+0
0.62880767E-03 -0.10364893E-03 0.36305108E-02 0.82414571E-02 -0.49272211E-0
>>>Symmetry p
Orbital Energies
-0.50758647E+03 -0.12006332E+03 -0.26594089E+02 -0.43376328E+01 -0.33414010E+0
LCAO coefficients
0.97453278E+00 -0.56093103E+00 -0.29119993E+00 0.12681770E+00 0.37078583E-0
0.54771682E-01 0.10958450E+01 0.87445688E+00 -0.42010310E+00 -0.12487048E+0
-0.11367538E-01 0.52846940E-01 -0.12297043E+01 0.86913369E+00 0.27532847E+0
0.33669071E-02 -0.73897880E-02 -0.32894452E-01 -0.12052865E+01 -0.51647477E+0
-0.74147642E-03 0.14373310E-02 0.34023446E-02 -0.18516874E-01 0.10822831E+0
>>>Symmetry d
Orbital Energies
-0.10278466E+03 -0.18773395E+02 -0.16912865E+01
LCAO coefficients
-0.97853650E+00 0.51733896E+00 -0.18584368E+00
-0.47564184E-01 -0.10868242E+01 0.49151881E+00
-0.50271247E-02 0.55548076E-01 0.10729363E+01
>>>Symmetry f
Orbital Energies
-0.78746870E+01
LCAO coefficients
0.10000000E+01
** HF FIRST ORDER DENSITY COEFFICIENTS **
0.272562783E-01-0.229230429E-01 0.383444520E-01-0.127239568E-01 0.481688465E-01
0.497728668E-01-0.565540230E-02 0.223954056E-01 0.579696587E-01 0.483251192E-01
0.233674262E-02-0.872523587E-02-0.261440877E-01-0.486430765E-01 0.462457490E-01
0.688642200E-03-0.199648942E-02-0.845316690E-02-0.109309389E-01 0.424917236E-01
0.345949933E-01 0.975824604E-01-0.124617375E+00 0.153959476E+00 0.620565244E-01
-0.200868565E+00 0.165787514E+00-0.212304636E-01 0.732373046E-01-0.157476230E+00
0.116549597E+00 0.312645006E-02-0.111154474E-01 0.254946350E-01-0.500649789E-01
0.558034473E-01 0.149965613E+00-0.144537827E+00 0.169647610E+00-0.394623868E-01
0.111246785E+00 0.137417048E+00 0.166666667E+00