------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000667233637996 # Functions: 5 PQN / Exponent / Coefficient 1 0.704384074004E+00 0.642030650847E+00 1 0.131061400984E+02 0.287561815565E+00 1 0.130701565839E+03 0.358242708890E-01 1 0.387475324183E+03 0.306249208741E-01 1 0.185884862060E+04 0.395834182279E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** MANGANESE [Ar]4S(2)3D(5) 6S Z=25 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 4 2 Vector Coupling Coefficients: kdd0= -.20000000E+00 kdd2= -.57142857E-01 kdd4= -.57142857E-01 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.30416859E+04 0.46009006E+03 0.10059577E+03 0.63744899E-01 0.37674899E+00 0.68124739E+00 Function: 2 1 2 3 0.13176731E+03 0.28569152E+02 0.86605011E+01 -0.11029637E+00 0.98189634E-01 0.95765947E+00 Function: 3 1 2 3 0.85690807E+01 0.27681785E+01 0.88728821E+00 -0.29171355E+00 0.34396301E+00 0.84519746E+00 Function: 4 1 2 0.76744262E+00 0.92025267E-01 -0.23000389E+00 0.10914503E+01 Function: 5 1 0.33264898E-01 0.10000000E+01 >>>Symmetry p Function: 6 1 2 3 0.13176731E+03 0.28569152E+02 0.86605011E+01 0.14045402E+00 0.55780223E+00 0.47150062E+00 Function: 7 1 2 3 0.85690807E+01 0.27681785E+01 0.88728821E+00 0.24223789E-01 0.46865976E+00 0.60742113E+00 Function: 8 1 2 0.76744262E+00 0.92025267E-01 0.30788855E-03 0.99990736E+00 Function: 9 1 0.33264898E-01 0.10000000E+01 >>>Symmetry d Function: 10 1 2 0.11068839E+02 0.27307068E+01 0.26527181E+00 0.85179448E+00 Function: 11 1 0.66850948E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.114420880572648880E+04 Total Potential Energy: -0.228928221521978560E+04 Kinetic Energy : 0.114507340949329640E+04 One Electron Potential: 0.108993068927405800E+03 Virial : -0.199924493594939880E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.23890385E+03 -.28930985E+02 -.37667548E+01 -.23860639E+00 LCAO Coefficients .98484081E+00 -.31872028E+00 -.11747263E+00 .24738366E-01 .52995931E-01 .10176187E+01 .43888625E+00 -.86927395E-01 -.12064759E-01 .48086258E-01 -.10643390E+01 .28594057E+00 .41777920E-02 -.11264854E-01 -.31159564E-01 -.61272225E+00 -.20306809E-02 .58453492E-02 .13277077E-01 -.45892402E+00 >>>Symmetry p Orbital Energies -.24596962E+02 -.24225965E+01 LCAO Coefficients -.98620864E+00 -.38835666E+00 -.39421186E-01 .10514983E+01 .70332449E-02 .45888312E-01 -.36905512E-02 -.18993980E-01 >>>Symmetry d Orbital Energies -.57330449E+00 LCAO Coefficients -.59414708E+00 -.60127750E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.868724676E-01-0.521361184E-01 0.990827176E-01 0.167834366E-01-0.709897188E-01 0.973629936E-01-0.606808632E-03 0.453518792E-02-0.228207839E-01 0.301235057E-01 -0.268410441E-02 0.824974644E-02-0.232081165E-01 0.449127872E-01 0.168660665E-01 0.269622812E+00-0.177349853E+00 0.265728662E+00-0.118834937E-01 0.230276279E-01 0.517248900E-03 0.528772416E-02-0.951679296E-02-0.430827948E-03 0.898539444E-04 0.706021512E-01 0.142898909E+00 0.723069260E-01