------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.008502421412887 # Functions: 3 PQN / Exponent / Coefficient 1 0.115424585913E+01 0.841268507093E+00 1 0.211793820845E+03 0.229570012726E-01 1 0.377992191054E+02 0.135774491640E+00 Fitting Quadratic Error: 0.003502750603022 # Functions: 4 PQN / Exponent / Coefficient 1 0.106717655202E+01 0.819293144487E+00 1 0.202666647852E+02 0.101856666855E+00 1 0.768784878366E+02 0.722529337143E-01 1 0.424238599072E+03 0.659725493953E-02 Fitting Quadratic Error: 0.000532953710384 # Functions: 5 PQN / Exponent / Coefficient 1 0.169669677881E+01 0.507738786484E+00 1 0.363582988008E+00 0.331558815111E+00 1 0.108794307086E+03 0.444860084862E-01 1 0.304953808956E+02 0.112685830467E+00 1 0.591326032531E+03 0.353055944559E-02 Fitting Quadratic Error: 0.000187011241896 # Functions: 6 PQN / Exponent / Coefficient 1 0.158529306291E+01 0.544086814704E+00 1 0.308139090543E+00 0.290440963559E+00 1 0.249502176743E+02 0.926456234476E-01 1 0.735031165683E+02 0.618872865177E-01 1 0.268983338963E+03 0.103390589044E-01 1 0.148294584502E+04 0.600252857472E-03 Fitting Quadratic Error: 0.000044897375681 # Functions: 7 PQN / Exponent / Coefficient 1 0.936540612822E+00 0.479168677485E+00 1 0.234665257040E+01 0.227793467698E+00 1 0.768367981305E-01 0.132693980825E+00 1 0.277778858543E+02 0.967861152429E-01 1 0.812686654844E+02 0.544434700665E-01 1 0.299886759290E+03 0.864903719917E-02 1 0.169897550341E+04 0.465251483628E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** SODIUM [Ne]3S(1) 2S Z=11 Contracted Gaussian Orbitals (6-311G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 6 5 Vector Coupling Coefficients: kss0= -0.10000000E+01 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 5 6 0.36166400E+05 0.53725800E+04 0.12132100E+04 0.33962300E+03 0.10955300E+03 0.38777300E+02 0.10320005E-02 0.80710036E-02 0.42129019E-01 0.16978908E+00 0.51462123E+00 0.37981717E+00 Function: 2 1 2 3 0.38777300E+02 0.14575900E+02 0.52699300E+01 0.37476181E+00 0.57576871E+00 0.11293294E+00 Function: 3 1 0.18277700E+01 0.10000000E+01 Function: 4 1 0.61994800E+00 0.10000000E+01 Function: 5 1 0.57240000E-01 0.10000000E+01 Function: 6 1 0.24048000E-01 0.10000000E+01 >>>Symmetry p Function: 7 1 2 3 4 0.14464500E+03 0.33907400E+02 0.10628500E+02 0.38238900E+01 0.11485002E-01 0.82383012E-01 0.31965805E+00 0.70129510E+00 Function: 8 1 2 0.14442900E+01 0.55262100E+00 0.63850612E+00 0.42536508E+00 Function: 9 1 0.18872000E+00 0.10000000E+01 Function: 10 1 0.46501000E-01 0.10000000E+01 Function: 11 1 0.16285000E-01 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.161845883802823720D+03 Total Potential Energy: -0.323565250028884120D+03 Kinetic Energy : 0.161719366226060420D+03 One Electron Potential: 0.354157319824683080D+02 Virial : -0.200078232792840920D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.40485321E+02 -0.27911563E+01 -0.18181043E+00 LCAO coefficients -0.37856155E+00 -0.95612261E-01 -0.14514277E-01 -0.68625814E+00 -0.27894066E+00 -0.43315889E-01 -0.19365186E-02 0.65993573E+00 0.11598297E+00 0.25521048E-03 0.45504820E+00 0.19701234E+00 -0.26452331E-03 0.26340266E-01 -0.61541751E+00 0.15247307E-03 -0.13155971E-01 -0.46695179E+00 >>>Symmetry p Orbital Energies -0.15172100E+01 LCAO coefficients -0.46739989E+00 -0.65003250E+00 -0.42141743E-01 0.20877136E-02 -0.94254537E-03 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.277374336E-01 0.104281980E+00 0.999447755E-01-0.229842038E-01-0.673694225E-01 0.804081715E-01-0.163761985E-01-0.477721708E-01 0.113355313E+00 0.411774292E-01 0.744674909E-03 0.224103217E-02-0.665657511E-02-0.176859635E-01 0.345569521E-01 0.166868561E-02 0.497393287E-02-0.130042251E-01-0.189033436E-01 0.521231212E-01 0.198536530E-01 0.119161449E+00 0.331445586E+00 0.230477595E+00 0.214876867E-01 0.298838214E-01 0.968687200E-03-0.106450592E-02-0.148045275E-02-0.959780609E-04 0.237738981E-05 0.480595204E-03 0.668383777E-03 0.433314602E-04-0.214665248E-05 0.484577335E-06 -------------------------------------------------------------------------------