------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000410123494313 # Functions: 5 PQN / Exponent / Coefficient 1 0.498358827322E+00 0.590689164627E+00 1 0.961298241054E+01 0.328988803676E+00 1 0.994160553415E+02 0.404242520188E-01 1 0.295055472059E+03 0.353359796847E-01 1 0.142193877151E+04 0.456179999354E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** TITANIUM [Ar]4S(2)3D(2) 3F Z=22 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 4 2 Vector Coupling Coefficients: kdd0= -.80000000E+00 kdd2= -.10612245E+00 kdd4= .36734694E-01 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.23350198E+04 0.35304415E+03 0.77058452E+02 0.64216601E-01 0.37841201E+00 0.67968131E+00 Function: 2 1 2 3 0.99573871E+02 0.21546706E+02 0.64139655E+01 -0.10947191E+00 0.10194267E+00 0.95462238E+00 Function: 3 1 2 3 0.62382794E+01 0.19961075E+01 0.64648987E+00 -0.28613716E+00 0.32182776E+00 0.85955110E+00 Function: 4 1 2 0.57328488E+00 0.73119423E-01 -0.24245000E+00 0.11000746E+01 Function: 5 1 0.26537938E-01 0.10000000E+01 >>>Symmetry p Function: 6 1 2 3 0.99573871E+02 0.21546706E+02 0.64139655E+01 0.13729660E+00 0.54587535E+00 0.48906809E+00 Function: 7 1 2 3 0.62382794E+01 0.19961075E+01 0.64648987E+00 0.19236651E-01 0.44044216E+00 0.63561951E+00 Function: 8 1 2 0.57328488E+00 0.73119423E-01 0.29201579E-03 0.99990670E+00 Function: 9 1 0.26537938E-01 0.10000000E+01 >>>Symmetry d Function: 10 1 2 0.70836661E+01 0.17096341E+01 0.26292100E+00 0.85577208E+00 Function: 11 1 0.41412248E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.844234984257550560E+03 Total Potential Energy: -0.168846233893874440E+04 Kinetic Energy : 0.844227354681194080E+03 One Electron Potential: 0.910216680991226560E+02 Virial : -0.200000903734795400E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.18203173E+03 -.21310587E+02 -.28556766E+01 -.21610320E+00 LCAO Coefficients .98544087E+00 -.31223890E+00 -.11200194E+00 .25658648E-01 .51847330E-01 .10166915E+01 .42158127E+00 -.91579102E-01 -.11713655E-01 .48218399E-01 -.10583586E+01 .30736306E+00 .44759936E-02 -.12460714E-01 -.29791688E-01 -.66648064E+00 -.22306604E-02 .64950008E-02 .11998805E-01 -.40847313E+00 >>>Symmetry p Orbital Energies -.17655912E+02 -.17718063E+01 LCAO Coefficients -.98678872E+00 -.37085431E+00 -.39409854E-01 .10434356E+01 .79741482E-02 .52545265E-01 -.41525321E-02 -.20752766E-01 >>>Symmetry d Orbital Energies -.41305072E+00 LCAO Coefficients -.58289472E+00 -.61388916E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.983445123E-01-0.574410677E-01 0.111133385E+00 0.181501753E-01-0.774393218E-01 0.110641558E+00-0.993221541E-03 0.655262686E-02-0.316317291E-01 0.404781175E-01 -0.291835152E-02 0.890069677E-02-0.250744151E-01 0.494165545E-01 0.151855844E-01 0.303077696E+00-0.189858211E+00 0.297357545E+00-0.149211477E-01 0.297345495E-01 0.770343259E-03 0.643304977E-02-0.117221044E-01-0.612857745E-03 0.122160229E-03 0.308878416E-01 0.650605000E-01 0.342599905E-01