------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.003724981402339 # Functions: 7 PQN / Exponent / Coefficient 1 0.386284358229E+01 0.434979162086E+00 1 0.413201584374E+00 0.278774510703E+00 1 0.229341439259E+03 0.699168595372E-01 1 0.310612641356E+02 0.198121129718E+00 1 0.251284268429E+04 0.142154277347E-01 1 0.883776553806E+04 0.374712472943E-02 1 0.494056594337E+05 0.245784458052E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** TAL.LI 2P Z=81 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 0.10048408E+06 0.15159928E+05 0.34511989E+04 0.93514064E+03 0.16279465E-01 0.11453889E+00 0.42641615E+00 0.57225548E+00 Function: 2 1 2 3 0.13881174E+04 0.16252883E+03 0.72981775E+02 -0.11699946E+00 0.67156668E+00 0.39984475E+00 Function: 3 1 2 0.14342961E+03 0.24709672E+02 0.29816200E+00 -0.11485841E+01 Function: 4 1 2 0.30418594E+02 0.53925867E+01 -0.33604379E+00 0.11668254E+01 Function: 5 1 2 0.66943987E+01 0.99726396E+00 -0.31086987E+00 0.11369392E+01 Function: 6 1 2 0.10576047E+00 0.36894881E-01 0.80200285E+00 0.23086671E+00 >>>Symmetry p Function: 7 1 2 3 4 0.49873648E+04 0.11796440E+04 0.37470059E+03 0.13364051E+03 0.22835858E-01 0.15748457E+00 0.48389890E+00 0.48951592E+00 Function: 8 1 2 0.58679312E+02 0.24301033E+02 0.49209778E+00 0.56456503E+00 Function: 9 1 2 0.11170692E+02 0.47682579E+01 0.54718636E+00 0.50607060E+00 Function: 10 1 2 0.17981296E+01 0.68598026E+00 0.61634360E+00 0.44902780E+00 Function: 11 1 2 0.22121000E+00 0.60000000E-01 0.27987671E+00 0.80490311E+00 >>>Symmetry d Function: 12 1 2 3 4 0.70870430E+03 0.21109899E+03 0.77928160E+02 0.30012475E+02 0.32207052E-01 0.19897151E+00 0.51754196E+00 0.43854289E+00 Function: 13 1 2 0.17386107E+02 0.60426346E+01 0.47662803E+00 0.62979860E+00 Function: 14 1 2 0.20066355E+01 0.60392367E+00 -0.49561138E+00 -0.63741449E+00 >>>Symmetry f Function: 15 1 2 3 0.57056236E+02 0.17244835E+02 0.53263808E+01 0.16981827E+00 0.53357433E+00 0.55268188E+00 ** HF RESULTS ** Electronic Energy : -0.189451180853114960D+05 Total Potential Energy: -0.378894245026371280D+05 Kinetic Energy : 0.189443064173256280D+05 One Electron Potential: 0.557041536279069840D+03 Virial : -0.200004284495657920D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.28478999E+04 -0.48430228E+03 -0.11692772E+03 -0.26696342E+02 -0.45347480E+0 LCAO coefficients -0.98631634E+00 0.36194765E+00 -0.17497464E+00 -0.87706363E-01 0.38921866E-0 -0.42732861E-01 -0.10449091E+01 0.61271419E+00 0.33220939E+00 -0.14486376E+0 -0.14380677E-01 0.14511861E-01 0.11097337E+01 0.79769438E+00 -0.39353111E+0 -0.54705409E-02 0.12830982E-02 -0.80243728E-01 0.11565231E+01 -0.73716891E+0 0.19494478E-02 -0.34218871E-03 0.13180959E-01 0.56057285E-01 0.11363407E+0 -0.43303629E-03 0.71187249E-04 -0.25980053E-02 -0.64229413E-02 0.39303202E-0 >>>Symmetry p Orbital Energies -0.46568051E+03 -0.10802230E+03 -0.22739548E+02 -0.31604998E+01 -0.18347813E+0 LCAO coefficients 0.97529847E+00 -0.55802272E+00 -0.28572904E+00 0.11678062E+00 0.25157806E-0 0.53238684E-01 0.10969975E+01 0.85847939E+00 -0.38473757E+00 -0.83967968E-0 -0.10626352E-01 0.49638906E-01 -0.12268548E+01 0.79347083E+00 0.18225927E+0 0.28940160E-02 -0.64231836E-02 -0.25996228E-01 -0.11789135E+01 -0.35364999E+0 -0.49289335E-03 0.98218765E-03 0.21601585E-02 -0.11347949E-01 0.10414216E+0 >>>Symmetry d Orbital Energies -0.91623513E+02 -0.15447940E+02 -0.89863197E+00 LCAO coefficients -0.98028648E+00 0.50588235E+00 -0.15889570E+00 -0.44467420E-01 -0.10870559E+01 0.42056482E+00 -0.42549902E-02 0.50665232E-01 0.10529514E+01 >>>Symmetry f Orbital Energies -0.53759299E+01 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.282415589E-01-0.236267860E-01 0.395468180E-01-0.129141422E-01 0.489835073E-01 0.503648967E-01-0.554328112E-02 0.220660656E-01 0.566084004E-01 0.473613101E-01 0.206148389E-02-0.780859916E-02-0.228964878E-01-0.432963509E-01 0.404714737E-01 -0.489666588E-03 0.145731678E-02 0.596386494E-02 0.787890143E-02-0.301948446E-01 0.308553748E-01 0.100591167E+00-0.126044504E+00 0.154994290E+00 0.601349294E-01 -0.193654852E+00 0.158732004E+00-0.185662826E-01 0.636018017E-01-0.135501058E+00 0.104548683E+00 0.206726723E-03-0.108188032E-02 0.296804673E-02-0.712129828E-02 0.133995901E-01 0.153348935E+00-0.141520373E+00 0.167968221E+00-0.339525164E-01 0.957895233E-01 0.137196500E+00 0.172839506E+00