------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.078781982732405 # Functions: 3 PQN / Exponent / Coefficient 1 0.472112197762E+00 0.570476860870E+00 1 0.758785346869E+01 0.359056532890E+00 1 0.187924049994E+03 0.704666062394E-01 Fitting Quadratic Error: 0.005501876743982 # Functions: 4 PQN / Exponent / Coefficient 1 0.295238445544E+00 0.490036580676E+00 1 0.544191671537E+01 0.417048185770E+00 1 0.598873550215E+03 0.116234894044E-01 1 0.108373100542E+03 0.812917441470E-01 Fitting Quadratic Error: 0.000644730724796 # Functions: 5 PQN / Exponent / Coefficient 1 0.512239895977E+01 0.422896840254E+00 1 0.275881936253E+00 0.477531764284E+00 1 0.827956805178E+02 0.726068391183E-01 1 0.296294871616E+03 0.251167196367E-01 1 0.162070155689E+04 0.184783670563E-02 Fitting Quadratic Error: 0.000182671563724 # Functions: 6 PQN / Exponent / Coefficient 1 0.497313485449E+01 0.424227661223E+00 1 0.267923790315E+00 0.472003863476E+00 1 0.318213447613E+04 0.502086412244E-03 1 0.601310526170E+02 0.509837343350E-01 1 0.163302006939E+03 0.439576509359E-01 1 0.580132337709E+03 0.832500362846E-02 Fitting Quadratic Error: 0.000057056009531 # Functions: 7 PQN / Exponent / Coefficient 1 0.370794459269E+01 0.246448096889E+00 1 0.657412107179E+01 0.198847303066E+00 1 0.762647200606E+02 0.635643706430E-01 1 0.223543137684E+03 0.309470650163E-01 1 0.828928475113E+03 0.453051276912E-02 1 0.472179370745E+04 0.234630602726E-03 1 0.247687700156E+00 0.455428021014E+00 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** CHLORINE [Ne]3S(2)3P(5) 2P Z=17 Contracted Gaussian Orbitals (6-311G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 6 5 Vector Coupling Coefficients: kpp0= -0.66666667E-01 kpp2= 0.53333333E-02 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 5 6 0.10581900E+06 0.15872000E+05 0.36196500E+04 0.10308000E+04 0.33990800E+03 0.12453800E+03 0.73800025E-03 0.57180019E-02 0.29495010E-01 0.11728604E+00 0.36294912E+00 0.58414919E+00 Function: 2 1 2 3 0.12453800E+03 0.49513500E+02 0.20805600E+02 0.13417697E+00 0.62424988E+00 0.29175594E+00 Function: 3 1 0.65834600E+01 0.10000000E+01 Function: 4 1 0.25646800E+01 0.10000000E+01 Function: 5 1 0.55976300E+00 0.10000000E+01 Function: 6 1 0.18327300E+00 0.10000000E+01 >>>Symmetry p Function: 7 1 2 3 4 5 0.58977600E+03 0.13984900E+03 0.45141300E+02 0.16873300E+02 0.67411000E+01 0.23909997E-02 0.18503998E-01 0.81376989E-01 0.22155197E+00 0.77256890E+00 Function: 8 1 2 0.67411000E+01 0.27715200E+01 -0.15722438E+01 0.99238888E+00 Function: 9 1 0.10238700E+01 0.10000000E+01 Function: 10 1 0.38136800E+00 0.10000000E+01 Function: 11 1 0.10943700E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.459468698064670480D+03 Total Potential Energy: -0.918942676608288480D+03 Kinetic Energy : 0.459473978543617840D+03 One Electron Potential: 0.643682662240281200D+02 Virial : -0.199998850755604480D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.10488767E+03 -0.10610964E+02 -0.10757405E+01 LCAO coefficients -0.41173673E+00 -0.12197497E+00 -0.37056917E-01 -0.65466896E+00 -0.33154255E+00 -0.10729933E+00 -0.12049714E-01 0.51183309E+00 0.21277863E+00 0.87601674E-03 0.60652437E+00 0.42595425E+00 -0.17476618E-03 0.40074197E-01 -0.65789282E+00 0.80356857E-04 -0.72186197E-02 -0.56160370E+00 >>>Symmetry p Orbital Energies -0.80761061E+01 -0.50909722E+00 LCAO coefficients -0.12305025E+01 0.34439750E+00 -0.32715521E+00 0.82233994E-01 -0.50279861E-01 -0.24811330E+00 0.14554951E-02 -0.61404450E+00 -0.12507950E-02 -0.31630698E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.218562636E-01 0.738746659E-01 0.647088306E-01-0.153775144E-01-0.434439715E-01 0.361638883E-01-0.212061251E-01-0.582039399E-01 0.943676818E-01 0.646246594E-01 0.460315009E-02 0.135104878E-01-0.281110878E-01-0.602179812E-01 0.511092859E-01 0.509616624E-02 0.147294999E-01-0.289865788E-01-0.573166312E-01 0.868672341E-01 0.371118624E-01 0.569286289E+00 0.300823264E+00 0.397644306E-01-0.659188606E-02 -0.390685731E-03 0.189982023E-01-0.125661519E+00-0.300392584E-01 0.895675229E-01 0.110897997E+00-0.629931794E-01-0.150118477E-01 0.462090798E-01 0.114249632E+00 0.294270530E-01 -------------------------------------------------------------------------------